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NCID-ZINC01616684

 MMsINC code: MMs02266101
Type: Neutral
Formula: C13H16Cl6N2OS
SMILES:   ClC(Cl)(Cl)C(CC(NC(=O)CC(C(Cl)(Cl)Cl)C)c1sccn1)C
InChI:   InChI=1/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=65.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.068 g/mol  logS: -5.93875  SlogP: 7.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1324  Sterimol/B1: 3.83481  Sterimol/B2: 3.93248  Sterimol/B3: 4.00153
  Sterimol/B4: 9.03666  Sterimol/L: 15.3102 
 
 Surface and Volume Properties
  Accessible surface: 619.537  Positive charged surface: 180.783  Negative charged surface: 438.754  Volume: 353.625
  Hydrophobic surface: 238.032  Hydrophilic surface: 381.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.