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ASINEX-ZINC00373065

 MMsINC code: MMs00125732
Type: Neutral
Formula: C10H9N3OS
SMILES:   s1cccc1CC(=O)N(CC#N)CC#N
InChI:   InChI=1/C10H9N3OS/c11-3-5-13(6-4-12)10(14)8-9-2-1-7-15-9/h1-2,7H,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -2.0479  SlogP: 1.16634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11083  Sterimol/B1: 2.65906  Sterimol/B2: 4.15603  Sterimol/B3: 4.97538
  Sterimol/B4: 5.05435  Sterimol/L: 11.9332 
 
 Surface and Volume Properties
  Accessible surface: 429.573  Positive charged surface: 208.864  Negative charged surface: 220.709  Volume: 204.375
  Hydrophobic surface: 242.834  Hydrophilic surface: 186.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.