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MAYBRIDGE-ZINC02144782

 MMsINC code: MMs02158431
Type: Neutral
Formula: C12H5Cl3N2O4S
SMILES:   Clc1cc(Cl)c(Cl)cc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H5Cl3N2O4S/c13-7-4-9(15)12(5-8(7)14)22-11-2-1-6(16(18)19)3-10(11)17(20)21/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.607 g/mol  logS: -8.01347  SlogP: 5.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10749  Sterimol/B1: 3.56944  Sterimol/B2: 4.29137  Sterimol/B3: 4.90956
  Sterimol/B4: 6.77081  Sterimol/L: 14.6021 
 
 Surface and Volume Properties
  Accessible surface: 509.696  Positive charged surface: 106.449  Negative charged surface: 403.247  Volume: 270.375
  Hydrophobic surface: 335.736  Hydrophilic surface: 173.96
 
 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.