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MAYBRIDGE-ZINC04344495

 MMsINC code: MMs02169828
Type: Neutral
Formula: C18H12ClNO2S2
SMILES:   Clc1cc([N+](=O)[O-])c(Sc2ccccc2)cc1Sc1ccccc1
InChI:   InChI=1/C18H12ClNO2S2/c19-15-11-16(20(21)22)18(24-14-9-5-2-6-10-14)12-17(15)23-13-7-3-1-4-8-13/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -8.59992  SlogP: 6.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128159  Sterimol/B1: 2.39111  Sterimol/B2: 3.44343  Sterimol/B3: 4.39684
  Sterimol/B4: 7.59608  Sterimol/L: 14.5775 
 
 Surface and Volume Properties
  Accessible surface: 560.295  Positive charged surface: 216.154  Negative charged surface: 344.14  Volume: 321.75
  Hydrophobic surface: 436.409  Hydrophilic surface: 123.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.