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ENAMINE-ZINC06789312

 MMsINC code: MMs01698754
Type: Neutral
Formula: C17H12N4O2S
SMILES:   s1cc(nc1NC(=O)COc1ccc(cc1)C#N)-c1cccnc1
InChI:   InChI=1/C17H12N4O2S/c18-8-12-3-5-14(6-4-12)23-10-16(22)21-17-20-15(11-24-17)13-2-1-7-19-9-13/h1-7,9,11H,10H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.375 g/mol  logS: -4.39103  SlogP: 3.09428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.001542  Sterimol/B1: 2.37452  Sterimol/B2: 2.37559  Sterimol/B3: 2.54754
  Sterimol/B4: 6.18649  Sterimol/L: 21.6557 
 
 Surface and Volume Properties
  Accessible surface: 591.554  Positive charged surface: 337.326  Negative charged surface: 254.227  Volume: 303.125
  Hydrophobic surface: 416.784  Hydrophilic surface: 174.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.