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PUBCHEM-ZINC02917537

 MMsINC code: MMs02959158
Type: Neutral
Formula: C23H21N3O6S
SMILES:   s1c(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(C)c(C(OCC)=O)c1NC(=O)c1cc
c(cc1)C
InChI:   InChI=1/C23H21N3O6S/c1-4-32-23(29)18-14(3)19(21(28)24-16-6-5-7-17(12-16)26(30)31)33-22(18)25-20(27)15-10-8-13(2)9-11-15/h5-12H,4H2,1-3H3,(H,24,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=131.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -7.57635  SlogP: 4.95444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193763  Sterimol/B1: 2.15321  Sterimol/B2: 2.28055  Sterimol/B3: 4.76202
  Sterimol/B4: 11.367  Sterimol/L: 20.6949 
 
 Surface and Volume Properties
  Accessible surface: 756.734  Positive charged surface: 386.305  Negative charged surface: 370.429  Volume: 414.25
  Hydrophobic surface: 559.032  Hydrophilic surface: 197.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.