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COMGENEX-ZINC00319799

 MMsINC code: MMs01121646
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1ccc(C)c1-c1[nH+]c2n(C=C(C=C2)C)c1NCc1ccccc1
InChI:   InChI=1/C20H19N3S/c1-14-8-9-17-22-18(19-15(2)10-11-24-19)20(23(17)13-14)21-12-16-6-4-3-5-7-16/h3-11,13,21H,12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=50.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -4.6621  SlogP: 5.10522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105464  Sterimol/B1: 2.09271  Sterimol/B2: 3.83301  Sterimol/B3: 3.95389
  Sterimol/B4: 11.1848  Sterimol/L: 14.9301 
 
 Surface and Volume Properties
  Accessible surface: 618.273  Positive charged surface: 365.447  Negative charged surface: 252.826  Volume: 337.125
  Hydrophobic surface: 563.569  Hydrophilic surface: 54.704
 
 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


MMs01121647
COMGENEX-ZINC00319799