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ENAMINE-ZINC03173411

 MMsINC code: MMs01294997
Type: Neutral
Formula: C24H18N4O6S3
SMILES:   S(=O)(=O)(c1ccc(NSc2ccccc2[N+](=O)[O-])cc1)c1ccc(NSc2ccccc2[
N+](=O)[O-])cc1
InChI:   InChI=1/C24H18N4O6S3/c29-27(30)21-5-1-3-7-23(21)35-25-17-9-13-19(14-10-17)37(33,34)20-15-11-18(12-16-20)26-36-24-8-4-2-6-22(24)28(31)32/h1-16,25-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.628 g/mol  logS: -10.015  SlogP: 6.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603359  Sterimol/B1: 2.60072  Sterimol/B2: 4.0029  Sterimol/B3: 5.02265
  Sterimol/B4: 9.04673  Sterimol/L: 21.8039 
 
 Surface and Volume Properties
  Accessible surface: 806.774  Positive charged surface: 329.557  Negative charged surface: 477.217  Volume: 456
  Hydrophobic surface: 593.779  Hydrophilic surface: 212.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.