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PUBCHEM-ZINC06411400

 MMsINC code: MMs03714615
Type: Neutral
Formula: C3H8O2S2
SMILES:   S(SC)(=O)(=O)CC
InChI:   InChI=1/C3H8O2S2/c1-3-7(4,5)6-2/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.61312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.227 g/mol  logS: -1.13272  SlogP: 0.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136089  Sterimol/B1: 2.40486  Sterimol/B2: 2.98752  Sterimol/B3: 3.35279
  Sterimol/B4: 4.4236  Sterimol/L: 9.47192 
 
 Surface and Volume Properties
  Accessible surface: 291.694  Positive charged surface: 136.847  Negative charged surface: 154.847  Volume: 116.25
  Hydrophobic surface: 163.643  Hydrophilic surface: 128.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.