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PUBCHEM-ZINC00918137

 MMsINC code: MMs02742968
Type: Neutral
Formula: C23H20N4O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1cccnc1)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C23H20N4O6S/c1-33-20-6-9-22-17(12-20)11-18(23(28)25-22)15-26(14-16-3-2-10-24-13-16)34(31,32)21-7-4-19(5-8-21)27(29)30/h2-13H,14-15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=95.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.501 g/mol  logS: -5.28305  SlogP: 3.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851694  Sterimol/B1: 3.45571  Sterimol/B2: 3.97534  Sterimol/B3: 4.24515
  Sterimol/B4: 7.35246  Sterimol/L: 18.683 
 
 Surface and Volume Properties
  Accessible surface: 656.368  Positive charged surface: 372.054  Negative charged surface: 284.314  Volume: 411.375
  Hydrophobic surface: 446.496  Hydrophilic surface: 209.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.