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NCID-ZINC01610486

 MMsINC code: MMs02261323
Type: Neutral
Formula: C9H14N2O5S2
SMILES:   S(=O)(=O)(Nc1ccc(NS(=O)(=O)C)cc1OC)C
InChI:   InChI=1/C9H14N2O5S2/c1-16-9-6-7(10-17(2,12)13)4-5-8(9)11-18(3,14)15/h4-6,10-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.352 g/mol  logS: -1.11122  SlogP: 0.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118277  Sterimol/B1: 2.47358  Sterimol/B2: 3.15355  Sterimol/B3: 3.47731
  Sterimol/B4: 7.61872  Sterimol/L: 13.311 
 
 Surface and Volume Properties
  Accessible surface: 472.242  Positive charged surface: 270.858  Negative charged surface: 201.385  Volume: 235.375
  Hydrophobic surface: 285.745  Hydrophilic surface: 186.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.