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ENAMINE-ZINC00506835

 MMsINC code: MMs01231991
Type: Neutral
Formula: C14H11NS
SMILES:   s1c2c(nc1-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C14H11NS/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -5.22957  SlogP: 4.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397537  Sterimol/B1: 2.1806  Sterimol/B2: 2.51209  Sterimol/B3: 3.77682
  Sterimol/B4: 4.12186  Sterimol/L: 14.9889 
 
 Surface and Volume Properties
  Accessible surface: 446.646  Positive charged surface: 231.901  Negative charged surface: 214.745  Volume: 222.125
  Hydrophobic surface: 420.646  Hydrophilic surface: 26
 
 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.