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CHEMSTAR-ZINC04045565

 MMsINC code: MMs01089455
Type: Neutral
Formula: C9H13NS
SMILES:   S(CCC)c1ccc(N)cc1
InChI:   InChI=1/C9H13NS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.65614  SlogP: 2.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185818  Sterimol/B1: 2.37516  Sterimol/B2: 2.37568  Sterimol/B3: 3.03872
  Sterimol/B4: 4.84123  Sterimol/L: 13.5071 
 
 Surface and Volume Properties
  Accessible surface: 385.902  Positive charged surface: 245.872  Negative charged surface: 140.03  Volume: 176
  Hydrophobic surface: 266.173  Hydrophilic surface: 119.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.