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ASINEX-ZINC02863636

 MMsINC code: MMs00279701
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c(C)c(CC)c(C#N)c1NC(=O)c1noc(c1)-c1ccccc1
InChI:   InChI=1/C18H15N3O2S/c1-3-13-11(2)24-18(14(13)10-19)20-17(22)15-9-16(23-21-15)12-7-5-4-6-8-12/h4-9H,3H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.85434  SlogP: 4.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108225  Sterimol/B1: 2.05579  Sterimol/B2: 3.71085  Sterimol/B3: 4.37669
  Sterimol/B4: 5.6031  Sterimol/L: 19.3611 
 
 Surface and Volume Properties
  Accessible surface: 588.386  Positive charged surface: 303.143  Negative charged surface: 285.243  Volume: 313.25
  Hydrophobic surface: 432.432  Hydrophilic surface: 155.954
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.