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PUBCHEM-ZINC00330665

 MMsINC code: MMs02656528
Type: Neutral
Formula: C7H8Cl2N2OS
SMILES:   ClC(Cl)C(=O)Nc1sc(cn1)CC
InChI:   InChI=1/C7H8Cl2N2OS/c1-2-4-3-10-7(13-4)11-6(12)5(8)9/h3,5H,2H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=32.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.126 g/mol  logS: -2.98479  SlogP: 2.86757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491884  Sterimol/B1: 2.51688  Sterimol/B2: 3.17131  Sterimol/B3: 3.57746
  Sterimol/B4: 3.95418  Sterimol/L: 13.9255 
 
 Surface and Volume Properties
  Accessible surface: 418.611  Positive charged surface: 194.601  Negative charged surface: 224.01  Volume: 190.875
  Hydrophobic surface: 200.549  Hydrophilic surface: 218.062
 
 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.