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ENAMINE-ZINC03194306

 MMsINC code: MMs01302375
Type: Neutral
Formula: C7H12O2S5
SMILES:   S1C(SCCO)C(SC1=S)SCCO
InChI:   InChI=1/C7H12O2S5/c8-1-3-11-5-6(12-4-2-9)14-7(10)13-5/h5-6,8-9H,1-4H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.501 g/mol  logS: -4.75983  SlogP: 1.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712439  Sterimol/B1: 2.34303  Sterimol/B2: 3.57943  Sterimol/B3: 3.82796
  Sterimol/B4: 8.60995  Sterimol/L: 14.0115 
 
 Surface and Volume Properties
  Accessible surface: 480.091  Positive charged surface: 268.375  Negative charged surface: 211.716  Volume: 229.875
  Hydrophobic surface: 191.643  Hydrophilic surface: 288.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.