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KEYORGANICS-ZINC01383447

 MMsINC code: MMs02094696
Type: Neutral
Formula: C19H16ClFN4S
SMILES:   Clc1ccsc1-c1[nH]c(N2CCN(CC2)c2ccc(F)cc2)c(c1)C#N
InChI:   InChI=1/C19H16ClFN4S/c20-16-5-10-26-18(16)17-11-13(12-22)19(23-17)25-8-6-24(7-9-25)15-3-1-14(21)2-4-15/h1-5,10-11,23H,6-9H2

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Potential Energy
Epot(MMFF94)=188.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.882 g/mol  logS: -5.33529  SlogP: 4.73398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672107  Sterimol/B1: 2.65488  Sterimol/B2: 3.28756  Sterimol/B3: 4.5545
  Sterimol/B4: 7.63794  Sterimol/L: 18.8688 
 
 Surface and Volume Properties
  Accessible surface: 619.33  Positive charged surface: 312.778  Negative charged surface: 306.552  Volume: 341.5
  Hydrophobic surface: 513.501  Hydrophilic surface: 105.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.