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ACROSORGANICS-ZINC00895439

 MMsINC code: MMs00008172
Type: Neutral
Formula: C4H10O2S2
SMILES:   SCC(O)C(O)CS
InChI:   InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.254 g/mol  logS: -1.16238  SlogP: -0.4322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114198  Sterimol/B1: 2.65624  Sterimol/B2: 3.19436  Sterimol/B3: 3.2296
  Sterimol/B4: 3.71898  Sterimol/L: 11.3403 
 
 Surface and Volume Properties
  Accessible surface: 328.227  Positive charged surface: 193.397  Negative charged surface: 134.83  Volume: 135.25
  Hydrophobic surface: 149.254  Hydrophilic surface: 178.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.