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MAYBRIDGE-ZINC01035968

 MMsINC code: MMs02151528
Type: Ionized
Formula: C16H13Cl2N2O6S-
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc
1C
InChI:   InChI=1/C16H14Cl2N2O6S/c1-9-6-15(13(18)8-12(9)17)27(25,26)19-14(16(21)22)7-10-2-4-11(5-3-10)20(23)24/h2-6,8,14,19H,7H2,1H3,(H,21,22)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.26 g/mol  logS: -5.7278  SlogP: 1.84949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135048  Sterimol/B1: 2.07986  Sterimol/B2: 4.42963  Sterimol/B3: 4.76462
  Sterimol/B4: 7.92401  Sterimol/L: 16.8327 
 
 Surface and Volume Properties
  Accessible surface: 595.871  Positive charged surface: 203.281  Negative charged surface: 392.59  Volume: 340.25
  Hydrophobic surface: 397.846  Hydrophilic surface: 198.025
 
 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:


MMs02151527
MAYBRIDGE-ZINC01035968