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ACROSORGANICS-ZINC00162462

 MMsINC code: MMs00006017
Type: Neutral
Formula: C10H14S2
SMILES:   SCc1cc(C)c(cc1CS)C
InChI:   InChI=1/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -4.25676  SlogP: 3.69584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759751  Sterimol/B1: 2.50349  Sterimol/B2: 2.60922  Sterimol/B3: 3.30107
  Sterimol/B4: 5.39095  Sterimol/L: 10.3071 
 
 Surface and Volume Properties
  Accessible surface: 403.388  Positive charged surface: 244.164  Negative charged surface: 159.224  Volume: 197.75
  Hydrophobic surface: 308.46  Hydrophilic surface: 94.928
 
 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.