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PUBCHEM-ZINC05830308

 MMsINC code: MMs03405161
Type: Neutral
Formula: C4H10O2S2
SMILES:   SC(C(S)CO)CO
InChI:   InChI=1/C4H10O2S2/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5384 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: 0.264061  Sterimol/B1: 2.41611  Sterimol/B2: 3.5122  Sterimol/B3: 3.79223
  Sterimol/B4: 4.08651  Sterimol/L: 8.84377 
 
 Surface and Volume Properties
  Accessible surface: 304.487  Positive charged surface: 214.166  Negative charged surface: 90.3214  Volume: 133
  Hydrophobic surface: 150.01  Hydrophilic surface: 154.477
 
 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.