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NCID-ZINC01558185

 MMsINC code: MMs02221223
Type: Neutral
Formula: C5H5Cl3N2OS
SMILES:   ClC(Cl)(Cl)C(O)Nc1sccn1
InChI:   InChI=1/C5H5Cl3N2OS/c6-5(7,8)3(11)10-4-9-1-2-12-4/h1-3,11H,(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.533 g/mol  logS: -2.73866  SlogP: 2.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117219  Sterimol/B1: 2.64344  Sterimol/B2: 3.37594  Sterimol/B3: 4.27994
  Sterimol/B4: 4.61988  Sterimol/L: 11.8079 
 
 Surface and Volume Properties
  Accessible surface: 385.943  Positive charged surface: 117.61  Negative charged surface: 268.332  Volume: 176.75
  Hydrophobic surface: 156.848  Hydrophilic surface: 229.095
 
 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.