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PUBCHEM-ZINC02844373

 MMsINC code: MMs02936188
Type: Neutral
Formula: C23H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cc([N+](=O)[O-])ccc1)c1ccc
(cc1)C
InChI:   InChI=1/C23H23N3O5S/c1-17-11-13-22(14-12-17)32(30,31)25(20-9-6-10-21(15-20)26(28)29)16-23(27)24-18(2)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -6.65413  SlogP: 4.07142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861278  Sterimol/B1: 2.52447  Sterimol/B2: 2.53764  Sterimol/B3: 5.65927
  Sterimol/B4: 10.3693  Sterimol/L: 18.1427 
 
 Surface and Volume Properties
  Accessible surface: 715.193  Positive charged surface: 347.591  Negative charged surface: 367.603  Volume: 409.75
  Hydrophobic surface: 545.452  Hydrophilic surface: 169.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.