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PUBCHEM-ZINC03122229

 MMsINC code: MMs02996791
Type: Neutral
Formula: C14H10Cl4N2O2S2
SMILES:   Clc1ccc(SC(NSc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C14H10Cl4N2O2S2/c15-9-5-7-10(8-6-9)23-13(14(16,17)18)19-24-12-4-2-1-3-11(12)20(21)22/h1-8,13,19H/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.19 g/mol  logS: -8.73232  SlogP: 6.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096272  Sterimol/B1: 2.9137  Sterimol/B2: 4.15562  Sterimol/B3: 4.218
  Sterimol/B4: 8.32385  Sterimol/L: 13.6434 
 
 Surface and Volume Properties
  Accessible surface: 575.564  Positive charged surface: 163.568  Negative charged surface: 411.996  Volume: 333
  Hydrophobic surface: 356.509  Hydrophilic surface: 219.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.