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ANALYTICONDISCOVERY-ZINC04221818

 MMsINC code: MMs00030199
Type: Neutral
Formula: C18H20F3N3O8S
SMILES:   S(=O)(=O)(NC1C=C(CC(O)C1O)C(=O)NC(CC(O)=O)C(=O)N)c1cc(ccc1)C
(F)(F)F
InChI:   InChI=1/C18H20F3N3O8S/c19-18(20,21)9-2-1-3-10(6-9)33(31,32)24-11-4-8(5-13(25)15(11)28)17(30)23-12(16(22)29)7-14(26)27/h1-4,6,11-13,15,24-25,28H,5,7H2,(H2,22,29)(H,23,30)(H,26,27)/t11-,12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.431 g/mol  logS: -2.74939  SlogP: -0.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214984  Sterimol/B1: 2.6417  Sterimol/B2: 4.3511  Sterimol/B3: 6.94459
  Sterimol/B4: 8.94837  Sterimol/L: 13.6781 
 
 Surface and Volume Properties
  Accessible surface: 676.17  Positive charged surface: 338.071  Negative charged surface: 338.099  Volume: 382.375
  Hydrophobic surface: 208.171  Hydrophilic surface: 467.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00030200
ANALYTICONDISCOVERY-ZINC04221818