MMsINC Database Search


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MMsINC code: MMs00937018

Type: Neutral
Formula: C₁₈H₁₉N₄S+

SMILES:

s1nc(nc1Nc1ccccc1)C\C(=[NH+]\Cc1ccccc1)\C

InChI:

InChI=1/C18H18N4S/c1-14(19-13-15-8-4-2-5-9-15)12-17-21-18(23-22-17)20-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,21,22)/p+1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4312 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -4.98725	SlogP: 2.83227	Reactive groups: 0

Topological Properties
Globularity: 0.0566413	Sterimol/B1: 2.38389	Sterimol/B2: 3.13121	Sterimol/B3: 4.02363
Sterimol/B4: 9.24871	Sterimol/L: 16.7438

Surface and Volume Properties
Accessible surface: 612.713	Positive charged surface: 397.683	Negative charged surface: 215.03	Volume: 321.75
Hydrophobic surface: 542.796	Hydrophilic surface: 69.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00937019
CHEMDIV-ZINC04556226