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OAKWOOD-ZINC02511083

 MMsINC code: MMs02544044
Type: Neutral
Formula: C9H12S
SMILES:   S(C)c1c(cccc1C)C
InChI:   InChI=1/C9H12S/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -2.72722  SlogP: 3.02534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133498  Sterimol/B1: 2.15548  Sterimol/B2: 2.71677  Sterimol/B3: 3.08796
  Sterimol/B4: 7.2703  Sterimol/L: 10.2623 
 
 Surface and Volume Properties
  Accessible surface: 348.016  Positive charged surface: 194.41  Negative charged surface: 153.606  Volume: 164.125
  Hydrophobic surface: 320.384  Hydrophilic surface: 27.632
 
 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.