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NCID-ZINC01712082

 MMsINC code: MMs02338916
Type: Neutral
Formula: C10H14S
SMILES:   S(C(CC)C)c1ccccc1
InChI:   InChI=1/C10H14S/c1-3-9(2)11-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.26247  SlogP: 3.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112765  Sterimol/B1: 2.5002  Sterimol/B2: 2.55465  Sterimol/B3: 4.26099
  Sterimol/B4: 5.0858  Sterimol/L: 12.0279 
 
 Surface and Volume Properties
  Accessible surface: 383.064  Positive charged surface: 228.698  Negative charged surface: 154.366  Volume: 181.375
  Hydrophobic surface: 318.143  Hydrophilic surface: 64.921
 
 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.