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CHEMDIV-ZINC03911533

 MMsINC code: MMs00920913
Type: Neutral
Formula: C19H18N3S+
SMILES:   s1cc(cc1)-c1[nH+]c2n(c1Nc1ccc(cc1)C)C(=CC=C2)C
InChI:   InChI=1/C19H17N3S/c1-13-6-8-16(9-7-13)20-19-18(15-10-11-23-12-15)21-17-5-3-4-14(2)22(17)19/h3-12,20H,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=53.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.35192  SlogP: 4.97032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802183  Sterimol/B1: 2.76922  Sterimol/B2: 4.12096  Sterimol/B3: 4.50258
  Sterimol/B4: 7.67747  Sterimol/L: 15.2583 
 
 Surface and Volume Properties
  Accessible surface: 557.768  Positive charged surface: 324.401  Negative charged surface: 233.367  Volume: 317.625
  Hydrophobic surface: 507.799  Hydrophilic surface: 49.969
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00920914
CHEMDIV-ZINC03911533