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NCID-ZINC01757644

 MMsINC code: MMs02365499
Type: Neutral
Formula: C6H7NO4S2
SMILES:   S1SC(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C6H7NO4S2/c1-2-11-4(8)3-7-5(9)12-13-6(7)10/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.60607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.257 g/mol  logS: -3.13625  SlogP: 1.4865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910028  Sterimol/B1: 2.94126  Sterimol/B2: 3.25295  Sterimol/B3: 3.98767
  Sterimol/B4: 3.9886  Sterimol/L: 12.5455 
 
 Surface and Volume Properties
  Accessible surface: 380.733  Positive charged surface: 169.185  Negative charged surface: 211.548  Volume: 170.875
  Hydrophobic surface: 236.714  Hydrophilic surface: 144.019
 
 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.