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PUBCHEM-ZINC02985944

 MMsINC code: MMs02974853
Type: Neutral
Formula: C23H23N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)c1cc([N+](=O)[O-])ccc1)c1c
cccc1
InChI:   InChI=1/C23H23N3O6S/c1-32-21-12-10-18(11-13-21)14-15-24-23(27)17-25(19-6-5-7-20(16-19)26(28)29)33(30,31)22-8-3-2-4-9-22/h2-13,16H,14-15,17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.518 g/mol  logS: -5.96485  SlogP: 3.15757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127465  Sterimol/B1: 2.92951  Sterimol/B2: 5.70832  Sterimol/B3: 6.22646
  Sterimol/B4: 7.54641  Sterimol/L: 18.2423 
 
 Surface and Volume Properties
  Accessible surface: 731.285  Positive charged surface: 408.94  Negative charged surface: 322.345  Volume: 421.125
  Hydrophobic surface: 551.157  Hydrophilic surface: 180.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.