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IBS-ZINC02310916

 MMsINC code: MMs01829431
Type: Neutral
Formula: C21H16ClN3O4S
SMILES:   Clc1ccc(cc1)C=1NN(S(=O)(=O)c2ccccc2)C(C=1)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C21H16ClN3O4S/c22-17-11-9-15(10-12-17)20-14-21(16-5-4-6-18(13-16)25(26)27)24(23-20)30(28,29)19-7-2-1-3-8-19/h1-14,21,23H/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.895 g/mol  logS: -6.59469  SlogP: 4.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162132  Sterimol/B1: 2.41332  Sterimol/B2: 3.13791  Sterimol/B3: 5.26832
  Sterimol/B4: 12.1295  Sterimol/L: 16.026 
 
 Surface and Volume Properties
  Accessible surface: 661.987  Positive charged surface: 263.38  Negative charged surface: 398.606  Volume: 376.25
  Hydrophobic surface: 519.866  Hydrophilic surface: 142.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.