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PUBCHEM-ZINC06411511

 MMsINC code: MMs03714711
Type: Neutral
Formula: C7H12OS3
SMILES:   S1CC1CSC(=O)CSCC
InChI:   InChI=1/C7H12OS3/c1-2-9-5-7(8)11-4-6-3-10-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.37 g/mol  logS: -3.42954  SlogP: 2.1147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259686  Sterimol/B1: 2.36584  Sterimol/B2: 2.38835  Sterimol/B3: 3.69932
  Sterimol/B4: 3.89696  Sterimol/L: 15.3945 
 
 Surface and Volume Properties
  Accessible surface: 431.893  Positive charged surface: 237.784  Negative charged surface: 194.109  Volume: 190
  Hydrophobic surface: 251.988  Hydrophilic surface: 179.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.