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CHEMDIV-ZINC00427511

 MMsINC code: MMs00852260
Type: Neutral
Formula: C19H18N3S+
SMILES:   s1cc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C19H17N3S/c1-13-3-6-16(7-4-13)20-19-18(15-9-10-23-12-15)21-17-8-5-14(2)11-22(17)19/h3-12,20H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.06271  SlogP: 4.97032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811514  Sterimol/B1: 2.94747  Sterimol/B2: 4.3129  Sterimol/B3: 4.5825
  Sterimol/B4: 8.06799  Sterimol/L: 15.1448 
 
 Surface and Volume Properties
  Accessible surface: 576.047  Positive charged surface: 328.354  Negative charged surface: 247.693  Volume: 319
  Hydrophobic surface: 518.697  Hydrophilic surface: 57.35
 
 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


MMs00852261
CHEMDIV-ZINC00427511