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PUBCHEM-ZINC03639239

 MMsINC code: MMs03030758
Type: Neutral
Formula: C9H9NS
SMILES:   S1CCN=C1c1ccccc1
InChI:   InChI=1/C9H9NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.98124  SlogP: 2.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203564  Sterimol/B1: 2.38044  Sterimol/B2: 2.38365  Sterimol/B3: 3.61387
  Sterimol/B4: 3.76453  Sterimol/L: 11.453 
 
 Surface and Volume Properties
  Accessible surface: 356.195  Positive charged surface: 215.945  Negative charged surface: 140.25  Volume: 163
  Hydrophobic surface: 299.821  Hydrophilic surface: 56.374
 
 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.