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ANALYTICONDISCOVERY-ZINC03841196

 MMsINC code: MMs00028007
Type: Neutral
Formula: C17H20F3N3O4S
SMILES:   S(=O)(=O)(NC1CC2N(CC1)C(=O)C(NC2=O)CC)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H20F3N3O4S/c1-2-13-16(25)23-7-6-11(9-14(23)15(24)21-13)22-28(26,27)12-5-3-4-10(8-12)17(18,19)20/h3-5,8,11,13-14,22H,2,6-7,9H2,1H3,(H,21,24)/t11-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.424 g/mol  logS: -3.74876  SlogP: 1.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140199  Sterimol/B1: 3.14372  Sterimol/B2: 4.08833  Sterimol/B3: 4.90845
  Sterimol/B4: 6.70795  Sterimol/L: 14.9048 
 
 Surface and Volume Properties
  Accessible surface: 589.072  Positive charged surface: 303.731  Negative charged surface: 285.341  Volume: 339.75
  Hydrophobic surface: 316.149  Hydrophilic surface: 272.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.