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PUBCHEM-ZINC06862794

 MMsINC code: MMs03881017
Type: Neutral
Formula: C10H8Cl4N4O2S
SMILES:   Clc1sc(cn1)CN/1CCN\C\1=C(\[N+](=O)[O-])/C(Cl)=C(Cl)Cl
InChI:   InChI=1/C10H8Cl4N4O2S/c11-6(8(12)13)7(18(19)20)9-15-1-2-17(9)4-5-3-16-10(14)21-5/h3,15H,1-2,4H2/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.078 g/mol  logS: -5.973  SlogP: 4.0172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.343398  Sterimol/B1: 3.54847  Sterimol/B2: 4.60999  Sterimol/B3: 5.33164
  Sterimol/B4: 5.65984  Sterimol/L: 12.5404 
 
 Surface and Volume Properties
  Accessible surface: 507.955  Positive charged surface: 159.882  Negative charged surface: 348.073  Volume: 280
  Hydrophobic surface: 360.35  Hydrophilic surface: 147.605
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.