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NANOSIN-ZINC01509403

 MMsINC code: MMs02196253
Type: Neutral
Formula: C13H9ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc3OC(=O)Nc3cc2)ccc1
InChI:   InChI=1/C13H9ClN2O4S/c14-8-2-1-3-9(6-8)16-21(18,19)10-4-5-11-12(7-10)20-13(17)15-11/h1-7,16H,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.744 g/mol  logS: -4.55849  SlogP: 3.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203842  Sterimol/B1: 2.47112  Sterimol/B2: 2.89083  Sterimol/B3: 5.86816
  Sterimol/B4: 6.73162  Sterimol/L: 13.6362 
 
 Surface and Volume Properties
  Accessible surface: 487.307  Positive charged surface: 213.497  Negative charged surface: 273.81  Volume: 253
  Hydrophobic surface: 297.446  Hydrophilic surface: 189.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.