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PUBCHEM-ZINC02031725

 MMsINC code: MMs02858995
Type: Neutral
Formula: C6H7Cl3N2OS
SMILES:   ClC(Cl)(Cl)C(O)Nc1scc(n1)C
InChI:   InChI=1/C6H7Cl3N2OS/c1-3-2-13-5(10-3)11-4(12)6(7,8)9/h2,4,12H,1H3,(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.56 g/mol  logS: -3.05205  SlogP: 2.97192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837676  Sterimol/B1: 3.19316  Sterimol/B2: 3.36901  Sterimol/B3: 4.34829
  Sterimol/B4: 4.555  Sterimol/L: 12.8404 
 
 Surface and Volume Properties
  Accessible surface: 414.739  Positive charged surface: 136.361  Negative charged surface: 278.378  Volume: 193.125
  Hydrophobic surface: 177.61  Hydrophilic surface: 237.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.