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COMGENEX-ZINC00319698

 MMsINC code: MMs01121600
Type: Neutral
Formula: C18H15ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3sccc3)c(n2C=1)NCc1ccccc1
InChI:   InChI=1/C18H14ClN3S/c19-14-8-9-16-21-17(15-7-4-10-23-15)18(22(16)12-14)20-11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/p+1

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Potential Energy
Epot(MMFF94)=50.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.858 g/mol  logS: -5.31551  SlogP: 5.0821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078781  Sterimol/B1: 3.61168  Sterimol/B2: 3.84328  Sterimol/B3: 6.39198
  Sterimol/B4: 7.72412  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 579.051  Positive charged surface: 298.127  Negative charged surface: 280.924  Volume: 314.625
  Hydrophobic surface: 517.962  Hydrophilic surface: 61.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01121601
COMGENEX-ZINC00319698