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PUBCHEM-ZINC02813505

 MMsINC code: MMs02931829
Type: Neutral
Formula: C15H14ClFN2O4S2
SMILES:   Clc1cccc(F)c1CSCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14ClFN2O4S2/c16-12-4-3-5-13(17)11(12)10-24-9-8-18-25(22,23)15-7-2-1-6-14(15)19(20)21/h1-7,18H,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.87 g/mol  logS: -5.80214  SlogP: 3.8654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962284  Sterimol/B1: 2.47518  Sterimol/B2: 3.92138  Sterimol/B3: 5.01471
  Sterimol/B4: 6.8517  Sterimol/L: 16.2558 
 
 Surface and Volume Properties
  Accessible surface: 601.427  Positive charged surface: 258.551  Negative charged surface: 342.876  Volume: 320
  Hydrophobic surface: 441.587  Hydrophilic surface: 159.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.