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ENAMINE-ZINC06051700

 MMsINC code: MMs01651554
Type: Neutral
Formula: C16H13N7OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C#N)c1nnc(n1N)-c1cccnc1
InChI:   InChI=1/C16H13N7OS/c17-8-11-3-1-5-13(7-11)20-14(24)10-25-16-22-21-15(23(16)18)12-4-2-6-19-9-12/h1-7,9H,10,18H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.394 g/mol  logS: -5.36133  SlogP: 1.65638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135802  Sterimol/B1: 2.27214  Sterimol/B2: 2.87255  Sterimol/B3: 3.82022
  Sterimol/B4: 6.36549  Sterimol/L: 20.4605 
 
 Surface and Volume Properties
  Accessible surface: 594.87  Positive charged surface: 339.572  Negative charged surface: 255.298  Volume: 311.25
  Hydrophobic surface: 334.368  Hydrophilic surface: 260.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.