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ACROSORGANICS-ZINC02163480

 MMsINC code: MMs00012982
Type: Neutral
Formula: C8H7NS
SMILES:   S(CC#N)c1ccccc1
InChI:   InChI=1/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.78365  SlogP: 2.30228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146515  Sterimol/B1: 2.37333  Sterimol/B2: 2.37677  Sterimol/B3: 3.38735
  Sterimol/B4: 4.47903  Sterimol/L: 12.1543 
 
 Surface and Volume Properties
  Accessible surface: 339.149  Positive charged surface: 164.49  Negative charged surface: 174.66  Volume: 149.125
  Hydrophobic surface: 214.937  Hydrophilic surface: 124.212
 
 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.