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MAYBRIDGE-ZINC01037218

 MMsINC code: MMs02152080
Type: Neutral
Formula: C18H14ClN3O2S2
SMILES:   Clc1cc([N+](=O)[O-])c(Sc2ccccc2N)cc1Sc1ccccc1N
InChI:   InChI=1/C18H14ClN3O2S2/c19-11-9-14(22(23)24)18(26-16-8-4-2-6-13(16)21)10-17(11)25-15-7-3-1-5-12(15)20/h1-10H,20-21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.914 g/mol  logS: -8.04168  SlogP: 5.715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103867  Sterimol/B1: 2.93363  Sterimol/B2: 4.42771  Sterimol/B3: 4.90869
  Sterimol/B4: 6.35715  Sterimol/L: 16.8687 
 
 Surface and Volume Properties
  Accessible surface: 600.105  Positive charged surface: 277.265  Negative charged surface: 322.841  Volume: 339.875
  Hydrophobic surface: 385.308  Hydrophilic surface: 214.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.