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NCID-ZINC05822965

 MMsINC code: MMs02502832
Type: Neutral
Formula: C8H10Cl2N2O2S
SMILES:   ClCCN(CCCl)c1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H10Cl2N2O2S/c9-3-5-11(6-4-10)7-1-2-8(15-7)12(13)14/h1-2H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.152 g/mol  logS: -3.90935  SlogP: 2.9403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958498  Sterimol/B1: 2.39261  Sterimol/B2: 3.41865  Sterimol/B3: 4.25554
  Sterimol/B4: 6.95671  Sterimol/L: 12.2283 
 
 Surface and Volume Properties
  Accessible surface: 447.902  Positive charged surface: 163.011  Negative charged surface: 284.891  Volume: 214.25
  Hydrophobic surface: 206.619  Hydrophilic surface: 241.283
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.