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IFLAB-ZINC04517644

 MMsINC code: MMs02057184
Type: Neutral
Formula: C19H18N2O2S2
SMILES:   s1c(C)c(nc1NC(=O)c1ccc(SC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O2S2/c1-12-17(13-4-8-15(23-2)9-5-13)20-19(25-12)21-18(22)14-6-10-16(24-3)11-7-14/h4-11H,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -6.60659  SlogP: 5.10132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115504  Sterimol/B1: 2.39952  Sterimol/B2: 2.68033  Sterimol/B3: 3.27157
  Sterimol/B4: 7.39512  Sterimol/L: 20.8234 
 
 Surface and Volume Properties
  Accessible surface: 629.082  Positive charged surface: 356.281  Negative charged surface: 272.801  Volume: 341.125
  Hydrophobic surface: 515.982  Hydrophilic surface: 113.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.