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PUBCHEM-ZINC00741225

 MMsINC code: MMs02735343
Type: Neutral
Formula: C23H23N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)Cc1occc1)C1CC1)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C23H23N3O6S/c27-23(24(16-21-7-4-14-32-21)15-18-5-2-1-3-6-18)17-25(19-8-9-19)33(30,31)22-12-10-20(11-13-22)26(28)29/h1-7,10-14,19H,8-9,15-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.518 g/mol  logS: -5.995  SlogP: 4.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495375  Sterimol/B1: 2.6735  Sterimol/B2: 5.32844  Sterimol/B3: 7.40925
  Sterimol/B4: 10.4376  Sterimol/L: 14.6304 
 
 Surface and Volume Properties
  Accessible surface: 685.395  Positive charged surface: 332.255  Negative charged surface: 353.14  Volume: 418.5
  Hydrophobic surface: 496.645  Hydrophilic surface: 188.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.