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OAKWOOD-ZINC02511085

 MMsINC code: MMs02544046
Type: Neutral
Formula: C9H12S
SMILES:   S(C)c1cc(cc(c1)C)C
InChI:   InChI=1/C9H12S/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.35412  SlogP: 3.02534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388043  Sterimol/B1: 1.98947  Sterimol/B2: 2.5122  Sterimol/B3: 2.51491
  Sterimol/B4: 7.04246  Sterimol/L: 11.1093 
 
 Surface and Volume Properties
  Accessible surface: 363.123  Positive charged surface: 203.74  Negative charged surface: 159.383  Volume: 165.625
  Hydrophobic surface: 320.546  Hydrophilic surface: 42.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.