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ACROSORGANICS-ZINC00164656

 MMsINC code: MMs00006238
Type: Neutral
Formula: C8H7NS
SMILES:   S=C=Nc1cc(ccc1)C
InChI:   InChI=1/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -3.04239  SlogP: 2.72932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180136  Sterimol/B1: 2.33342  Sterimol/B2: 2.51226  Sterimol/B3: 2.99501
  Sterimol/B4: 4.81463  Sterimol/L: 11.8792 
 
 Surface and Volume Properties
  Accessible surface: 338.594  Positive charged surface: 155.78  Negative charged surface: 182.814  Volume: 147.75
  Hydrophobic surface: 223.307  Hydrophilic surface: 115.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.