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OAKWOOD-ZINC02037525

 MMsINC code: MMs02543295
Type: Neutral
Formula: C8H10S
SMILES:   S(C)c1cc(ccc1)C
InChI:   InChI=1/C8H10S/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.8802  SlogP: 2.71692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262094  Sterimol/B1: 2.37679  Sterimol/B2: 2.5122  Sterimol/B3: 3.10576
  Sterimol/B4: 4.96787  Sterimol/L: 11.1266 
 
 Surface and Volume Properties
  Accessible surface: 334.751  Positive charged surface: 175.644  Negative charged surface: 159.107  Volume: 147
  Hydrophobic surface: 292.173  Hydrophilic surface: 42.578
 
 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.