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CHEMDIV-ZINC02600732

 MMsINC code: MMs00883366
Type: Neutral
Formula: C17H11ClF3N3O2S
SMILES:   Clc1ccc(NC(=O)CSc2nc(cc(n2)C(F)(F)F)-c2occc2)cc1
InChI:   InChI=1/C17H11ClF3N3O2S/c18-10-3-5-11(6-4-10)22-15(25)9-27-16-23-12(13-2-1-7-26-13)8-14(24-16)17(19,20)21/h1-8H,9H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=77.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.807 g/mol  logS: -7.8137  SlogP: 5.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111963  Sterimol/B1: 2.45284  Sterimol/B2: 2.51126  Sterimol/B3: 2.93605
  Sterimol/B4: 7.91469  Sterimol/L: 20.9784 
 
 Surface and Volume Properties
  Accessible surface: 631.184  Positive charged surface: 245.136  Negative charged surface: 386.048  Volume: 326.75
  Hydrophobic surface: 413.986  Hydrophilic surface: 217.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.