MMsINC Database Search


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MMsINC code: MMs00086025

Type: Neutral
Formula: C₁₆H₁₆N₄S+2

SMILES:

S(Cc1[nH+]c2n(c1)C=CC=C2C)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-5-4-8-20-9-12(17-15(11)20)10-21-16-18-13-6-2-3-7-14(13)19-16/h2-9H,10H2,1H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6215 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -4.54755	SlogP: 3.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0123798	Sterimol/B1: 1.969	Sterimol/B2: 2.72509	Sterimol/B3: 3.26174
Sterimol/B4: 6.88771	Sterimol/L: 17.616

Surface and Volume Properties
Accessible surface: 560.202	Positive charged surface: 383.242	Negative charged surface: 176.96	Volume: 284.625
Hydrophobic surface: 386.851	Hydrophilic surface: 173.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00086026
ASINEX-ZINC00180456