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ASINEX-ZINC00812764

 MMsINC code: MMs00176236
Type: Neutral
Formula: C16H13ClFN3O2S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(cc3C2=O)CC)ccc1F
InChI:   InChI=1/C16H13ClFN3O2S/c1-2-10-6-11-15(24-10)19-8-21(16(11)23)7-14(22)20-9-3-4-13(18)12(17)5-9/h3-6,8H,2,7H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=55.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.816 g/mol  logS: -5.48761  SlogP: 3.85727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425222  Sterimol/B1: 2.79198  Sterimol/B2: 3.72499  Sterimol/B3: 3.72973
  Sterimol/B4: 6.52663  Sterimol/L: 18.4394 
 
 Surface and Volume Properties
  Accessible surface: 588.176  Positive charged surface: 301.517  Negative charged surface: 286.659  Volume: 304
  Hydrophobic surface: 453.345  Hydrophilic surface: 134.831
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.