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CHEMBRIDGE-ZINC01049305

 MMsINC code: MMs00652706
Type: Neutral
Formula: C16H13ClFN3S
SMILES:   Clc1ccccc1-c1nnc(SCc2cc(F)ccc2)n1C
InChI:   InChI=1/C16H13ClFN3S/c1-21-15(13-7-2-3-8-14(13)17)19-20-16(21)22-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=53.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.818 g/mol  logS: -6.98336  SlogP: 5.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417568  Sterimol/B1: 2.18256  Sterimol/B2: 2.43531  Sterimol/B3: 4.5938
  Sterimol/B4: 6.41697  Sterimol/L: 18.1916 
 
 Surface and Volume Properties
  Accessible surface: 558.741  Positive charged surface: 279.246  Negative charged surface: 279.496  Volume: 295.125
  Hydrophobic surface: 491.097  Hydrophilic surface: 67.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.