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ENAMINE-ZINC01669670

 MMsINC code: MMs01243246
Type: Ionized
Formula: C7H5ClNO5S-
SMILES:   Clc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1C
InChI:   InChI=1/C7H6ClNO5S/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14/h2-3H,1H3,(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.638 g/mol  logS: -3.19146  SlogP: 1.46072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635372  Sterimol/B1: 2.78039  Sterimol/B2: 3.14257  Sterimol/B3: 4.31679
  Sterimol/B4: 4.99681  Sterimol/L: 10.2845 
 
 Surface and Volume Properties
  Accessible surface: 375.762  Positive charged surface: 93.7884  Negative charged surface: 281.974  Volume: 176
  Hydrophobic surface: 201.221  Hydrophilic surface: 174.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs01243245
ENAMINE-ZINC01669670