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NCID-ZINC04706573

 MMsINC code: MMs02395113
Type: Neutral
Formula: C8H10S
SMILES:   SC(C)c1ccccc1
InChI:   InChI=1/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.67411  SlogP: 2.7729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14745  Sterimol/B1: 2.36547  Sterimol/B2: 3.67653  Sterimol/B3: 3.94893
  Sterimol/B4: 4.88565  Sterimol/L: 10.0017 
 
 Surface and Volume Properties
  Accessible surface: 326.994  Positive charged surface: 172.073  Negative charged surface: 154.92  Volume: 146.25
  Hydrophobic surface: 254.462  Hydrophilic surface: 72.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.