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KEYORGANICS-ZINC01385780

 MMsINC code: MMs02096189
Type: Neutral
Formula: C16H9ClF2N2O2S
SMILES:   Clc1ncc(cc1)-c1sc(C)c(OC(=O)c2ccc(F)cc2F)n1
InChI:   InChI=1/C16H9ClF2N2O2S/c1-8-14(21-15(24-8)9-2-5-13(17)20-7-9)23-16(22)11-4-3-10(18)6-12(11)19/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=73.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.775 g/mol  logS: -6.05625  SlogP: 4.66432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00320655  Sterimol/B1: 2.19093  Sterimol/B2: 2.28628  Sterimol/B3: 2.5119
  Sterimol/B4: 8.72733  Sterimol/L: 17.5998 
 
 Surface and Volume Properties
  Accessible surface: 563.421  Positive charged surface: 247.489  Negative charged surface: 315.932  Volume: 295.5
  Hydrophobic surface: 494.493  Hydrophilic surface: 68.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.