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ENAMINE-ZINC03884730

 MMsINC code: MMs01526791
Type: Ionized
Formula: C13H8ClN2O6S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H9ClN2O6S/c14-10-6-5-8(16(19)20)7-12(10)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.734 g/mol  logS: -4.80109  SlogP: 1.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109755  Sterimol/B1: 2.68663  Sterimol/B2: 3.11448  Sterimol/B3: 4.89419
  Sterimol/B4: 7.18775  Sterimol/L: 14.2616 
 
 Surface and Volume Properties
  Accessible surface: 509.331  Positive charged surface: 159.329  Negative charged surface: 350.002  Volume: 267.625
  Hydrophobic surface: 288.689  Hydrophilic surface: 220.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01526790
ENAMINE-ZINC03884730