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CHEMBLOCK-ZINC04686944

 MMsINC code: MMs00569010
Type: Ionized
Formula: C16H14ClN2O6S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NS(=O)(=O)Cc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C16H15ClN2O6S/c17-14-7-6-12(19(22)23)8-13(14)15(9-16(20)21)18-26(24,25)10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2,(H,20,21)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.815 g/mol  logS: -4.59753  SlogP: 1.9108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152315  Sterimol/B1: 3.37166  Sterimol/B2: 4.8858  Sterimol/B3: 5.10125
  Sterimol/B4: 8.07885  Sterimol/L: 14.7239 
 
 Surface and Volume Properties
  Accessible surface: 589.825  Positive charged surface: 227.639  Negative charged surface: 362.186  Volume: 323.125
  Hydrophobic surface: 369.813  Hydrophilic surface: 220.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00569009
CHEMBLOCK-ZINC04686944