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NCID-ZINC05431867

 MMsINC code: MMs02461159
Type: Neutral
Formula: C9H13NS
SMILES:   S(=Nc1ccc(cc1)C)(C)C
InChI:   InChI=1/C9H13NS/c1-8-4-6-9(7-5-8)10-11(2)3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.4715  SlogP: 2.79312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571246  Sterimol/B1: 2.71037  Sterimol/B2: 3.20586  Sterimol/B3: 3.29973
  Sterimol/B4: 4.35522  Sterimol/L: 12.2972 
 
 Surface and Volume Properties
  Accessible surface: 384.784  Positive charged surface: 229.597  Negative charged surface: 155.187  Volume: 176.125
  Hydrophobic surface: 372.903  Hydrophilic surface: 11.881
 
 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.