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NCID-ZINC01618321

 MMsINC code: MMs02267186
Type: Neutral
Formula: C14H19Cl5N2OS
SMILES:   ClC(Cl)(Cl)C(CC(N(C(=O)CC(C(Cl)Cl)C)C)c1sccn1)C
InChI:   InChI=1/C14H19Cl5N2OS/c1-8(12(15)16)6-11(22)21(3)10(13-20-4-5-23-13)7-9(2)14(17,18)19/h4-5,8-10,12H,6-7H2,1-3H3/t8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=73.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.65 g/mol  logS: -4.83629  SlogP: 6.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189793  Sterimol/B1: 2.22871  Sterimol/B2: 4.25871  Sterimol/B3: 6.03297
  Sterimol/B4: 8.31632  Sterimol/L: 14.0557 
 
 Surface and Volume Properties
  Accessible surface: 604.198  Positive charged surface: 226.299  Negative charged surface: 377.899  Volume: 354.125
  Hydrophobic surface: 275.603  Hydrophilic surface: 328.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.