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ALFAAESAR-ZINC00164304

 MMsINC code: MMs00020521
Type: Neutral
Formula: C10H7NS
SMILES:   s1cc(c2c1cccc2)CC#N
InChI:   InChI=1/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -3.29771  SlogP: 2.96735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707297  Sterimol/B1: 2.4489  Sterimol/B2: 2.4744  Sterimol/B3: 3.93141
  Sterimol/B4: 6.20428  Sterimol/L: 10.4765 
 
 Surface and Volume Properties
  Accessible surface: 360.413  Positive charged surface: 163.619  Negative charged surface: 191.827  Volume: 168.625
  Hydrophobic surface: 275.885  Hydrophilic surface: 84.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.