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PUBCHEM-ZINC03044915

 MMsINC code: MMs02985384
Type: Neutral
Formula: C23H18N4O8S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(N2C(=O)c3c4c(ccc([N+](=O)[O-])c4c([
N+](=O)[O-])cc3)C2=O)cc1
InChI:   InChI=1/C23H18N4O8S/c28-22-16-8-10-18(26(30)31)21-19(27(32)33)11-9-17(20(16)21)23(29)25(22)14-4-6-15(7-5-14)36(34,35)24-12-2-1-3-13-24/h4-11H,1-3,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.483 g/mol  logS: -7.88464  SlogP: 3.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391644  Sterimol/B1: 2.48013  Sterimol/B2: 4.53415  Sterimol/B3: 5.44782
  Sterimol/B4: 5.50393  Sterimol/L: 20.288 
 
 Surface and Volume Properties
  Accessible surface: 689.444  Positive charged surface: 330.643  Negative charged surface: 350.73  Volume: 409.625
  Hydrophobic surface: 455.714  Hydrophilic surface: 233.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.