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NCID-ZINC05501917

 MMsINC code: MMs02468882
Type: Ionized
Formula: C6H10O4S3-2
SMILES:   S(=O)([O-])CCCSSCCC(=O)[O-]
InChI:   InChI=1/C6H12O4S3/c7-6(8)2-4-12-11-3-1-5-13(9)10/h1-5H2,(H,7,8)(H,9,10)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.65078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.34 g/mol  logS: -2.26775  SlogP: -0.223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659526  Sterimol/B1: 3.42717  Sterimol/B2: 3.43466  Sterimol/B3: 3.43843
  Sterimol/B4: 4.17243  Sterimol/L: 14.6632 
 
 Surface and Volume Properties
  Accessible surface: 426.303  Positive charged surface: 197.526  Negative charged surface: 228.778  Volume: 193.625
  Hydrophobic surface: 181.925  Hydrophilic surface: 244.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02468881
NCID-ZINC05501917