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NCID-ZINC01575715

 MMsINC code: MMs02234445
Type: Neutral
Formula: C8H10S
SMILES:   S(C)c1ccccc1C
InChI:   InChI=1/C8H10S/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.56675  SlogP: 2.71692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376851  Sterimol/B1: 2.0317  Sterimol/B2: 2.38128  Sterimol/B3: 2.51217
  Sterimol/B4: 6.7184  Sterimol/L: 10.0216 
 
 Surface and Volume Properties
  Accessible surface: 326.752  Positive charged surface: 176.645  Negative charged surface: 150.107  Volume: 147
  Hydrophobic surface: 294.485  Hydrophilic surface: 32.267
 
 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.