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ENAMINE-ZINC02799147

 MMsINC code: MMs01287687
Type: Neutral
Formula: C11H8ClN3O5S2
SMILES:   ClCC(=O)Nc1sc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChI:   InChI=1/C11H8ClN3O5S2/c12-5-9(16)14-11-13-6-10(21-11)22(19,20)8-3-1-7(2-4-8)15(17)18/h1-4,6H,5H2,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=73.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.786 g/mol  logS: -4.88966  SlogP: 2.0614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0974095  Sterimol/B1: 2.70957  Sterimol/B2: 3.73143  Sterimol/B3: 4.78497
  Sterimol/B4: 5.80105  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 537.76  Positive charged surface: 205.883  Negative charged surface: 331.877  Volume: 265.875
  Hydrophobic surface: 253.661  Hydrophilic surface: 284.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.