MMsINC Database Search


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MMsINC code: MMs00990176

Type: Neutral
Formula: C₂₂H₁₆N₃S+

SMILES:

s1cccc1-c1[nH+]c(c([nH]1)-c1ccccc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C22H15N3S/c1-2-7-15(8-3-1)20-21(25-22(24-20)19-11-6-12-26-19)17-13-16-9-4-5-10-18(16)23-14-17/h1-14H,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3059 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -7.65182	SlogP: 5.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0580148	Sterimol/B1: 2.5161	Sterimol/B2: 2.91832	Sterimol/B3: 3.78088
Sterimol/B4: 10.7825	Sterimol/L: 17.0426

Surface and Volume Properties
Accessible surface: 617.481	Positive charged surface: 335.274	Negative charged surface: 276.725	Volume: 345.125
Hydrophobic surface: 549.731	Hydrophilic surface: 67.75

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

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Ions/Tautomers related molecules

MMs00990177
CHEMDIV-ZINC05125908