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CHEMDIV-ZINC03909893

 MMsINC code: MMs00920658
Type: Neutral
Formula: C19H17ClN3S+
SMILES:   ClC=1C=Cc2[nH+]c(-c3sccc3)c(n2C=1)Nc1c(cccc1C)C
InChI:   InChI=1/C19H16ClN3S/c1-12-5-3-6-13(2)17(12)22-19-18(15-7-4-10-24-15)21-16-9-8-14(20)11-23(16)19/h3-11,22H,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=64.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.885 g/mol  logS: -5.69241  SlogP: 5.56404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221086  Sterimol/B1: 2.10682  Sterimol/B2: 3.20057  Sterimol/B3: 6.93059
  Sterimol/B4: 9.01591  Sterimol/L: 14.2097 
 
 Surface and Volume Properties
  Accessible surface: 574.115  Positive charged surface: 287.964  Negative charged surface: 286.151  Volume: 333.75
  Hydrophobic surface: 532.455  Hydrophilic surface: 41.66
 
 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


MMs00920659
CHEMDIV-ZINC03909893