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PUBCHEM-ZINC03033061

 MMsINC code: MMs02983436
Type: Neutral
Formula: C21H25ClN2O6S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(CC(C)C)C(OCC)
=O
InChI:   InChI=1/C21H25ClN2O6S/c1-4-30-21(25)20(13-15(2)3)23(14-16-7-5-6-8-19(16)22)31(28,29)18-11-9-17(10-12-18)24(26)27/h5-12,15,20H,4,13-14H2,1-3H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.958 g/mol  logS: -6.88566  SlogP: 4.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130487  Sterimol/B1: 3.02531  Sterimol/B2: 3.86084  Sterimol/B3: 5.27023
  Sterimol/B4: 9.59232  Sterimol/L: 16.28 
 
 Surface and Volume Properties
  Accessible surface: 665.25  Positive charged surface: 342.466  Negative charged surface: 322.784  Volume: 412.125
  Hydrophobic surface: 468.861  Hydrophilic surface: 196.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.