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CHEMBLOCK-ZINC02500781

 MMsINC code: MMs00532381
Type: Neutral
Formula: C17H11N3OS2
SMILES:   s1ccnc1NC(=O)c1ccccc1Sc1ccccc1C#N
InChI:   InChI=1/C17H11N3OS2/c18-11-12-5-1-3-7-14(12)23-15-8-4-2-6-13(15)16(21)20-17-19-9-10-22-17/h1-10H,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -6.02243  SlogP: 4.41828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696747  Sterimol/B1: 3.44679  Sterimol/B2: 3.71924  Sterimol/B3: 5.13324
  Sterimol/B4: 7.13234  Sterimol/L: 16.8747 
 
 Surface and Volume Properties
  Accessible surface: 551.446  Positive charged surface: 279.695  Negative charged surface: 271.75  Volume: 300.5
  Hydrophobic surface: 408.215  Hydrophilic surface: 143.231
 
 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.