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ENAMINE-ZINC03236288

 MMsINC code: MMs01322107
Type: Neutral
Formula: C16H14Cl2N2O3S
SMILES:   Clc1ccc(Cl)cc1SCC(=O)Nc1cc([N+](=O)[O-])c(cc1C)C
InChI:   InChI=1/C16H14Cl2N2O3S/c1-9-5-10(2)14(20(22)23)7-13(9)19-16(21)8-24-15-6-11(17)3-4-12(15)18/h3-7H,8H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.271 g/mol  logS: -6.98246  SlogP: 5.24924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171796  Sterimol/B1: 2.03039  Sterimol/B2: 2.80229  Sterimol/B3: 3.48473
  Sterimol/B4: 8.04578  Sterimol/L: 17.7284 
 
 Surface and Volume Properties
  Accessible surface: 604.6  Positive charged surface: 241.063  Negative charged surface: 363.537  Volume: 318.125
  Hydrophobic surface: 469.624  Hydrophilic surface: 134.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.