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CHEMDIV-ZINC04921916

 MMsINC code: MMs00967920
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(c1Nc1ccc(cc1)C)C(=CC=C2)C
InChI:   InChI=1/C20H19N3S/c1-13-7-10-16(11-8-13)21-20-19(17-12-9-15(3)24-17)22-18-6-4-5-14(2)23(18)20/h4-12,21H,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=54.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.63411  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989907  Sterimol/B1: 2.41835  Sterimol/B2: 2.88125  Sterimol/B3: 4.73931
  Sterimol/B4: 8.17254  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 583.941  Positive charged surface: 367.539  Negative charged surface: 216.402  Volume: 335
  Hydrophobic surface: 535.453  Hydrophilic surface: 48.488
 
 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


MMs00967921
CHEMDIV-ZINC04921916