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ANALYTICONDISCOVERY-ZINC08294998

 MMsINC code: MMs00039082
Type: Neutral
Formula: C19H18FN3O4S
SMILES:   S(=O)(=O)(NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1F)C
InChI:   InChI=1/C19H18FN3O4S/c1-28(26,27)22-12-9-17-18(24)21-16-7-6-11(13-4-2-3-5-15(13)20)8-14(16)19(25)23(17)10-12/h2-8,12,17,22H,9-10H2,1H3,(H,21,24)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -4.65638  SlogP: 1.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545328  Sterimol/B1: 2.38754  Sterimol/B2: 3.30745  Sterimol/B3: 4.08524
  Sterimol/B4: 7.9924  Sterimol/L: 18.2897 
 
 Surface and Volume Properties
  Accessible surface: 613.628  Positive charged surface: 326.145  Negative charged surface: 282.993  Volume: 343.375
  Hydrophobic surface: 425.406  Hydrophilic surface: 188.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.