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NCID-ZINC01694102

MMsINC code: MMs02325432

Type: Neutral
Formula: C6H13NO2S3
SMILES:   S(SC(=S)N(CC)CC)(=O)(=O)C
InChI:   InChI=1/C6H13NO2S3/c1-4-7(5-2)6(10)11-12(3,8)9/h4-5H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.373 g/mol  logS: -3.05437  SlogP: 1.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129551  Sterimol/B1: 2.24459  Sterimol/B2: 3.16927  Sterimol/B3: 3.58063
  Sterimol/B4: 6.7341  Sterimol/L: 10.4599 
 
 Surface and Volume Properties
  Accessible surface: 395.135  Positive charged surface: 212.454  Negative charged surface: 182.681  Volume: 193.75
  Hydrophobic surface: 224.843  Hydrophilic surface: 170.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.