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CHEMBLOCK-ZINC04686941

 MMsINC code: MMs00569007
Type: Neutral
Formula: C16H15ClN2O6S
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.823 g/mol  logS: -4.33708  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199736  Sterimol/B1: 4.67119  Sterimol/B2: 4.78361  Sterimol/B3: 6.0064
  Sterimol/B4: 6.88617  Sterimol/L: 13.9245 
 
 Surface and Volume Properties
  Accessible surface: 583.888  Positive charged surface: 242.731  Negative charged surface: 341.157  Volume: 324.875
  Hydrophobic surface: 354.557  Hydrophilic surface: 229.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00569008
CHEMBLOCK-ZINC04686941