MMsINC Database Search


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MMsINC code: MMs01228333

Type: Neutral
Formula: C₁₅H₁₄N₄S+2

SMILES:

S(Cc1[nH+]c2n(c1)C=CC=C2)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H12N4S/c1-2-6-13-12(5-1)17-15(18-13)20-10-11-9-19-8-4-3-7-14(19)16-11/h1-9H,10H2,(H,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7457 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -4.5306	SlogP: 2.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0112779	Sterimol/B1: 2.13261	Sterimol/B2: 3.37825	Sterimol/B3: 3.83102
Sterimol/B4: 4.62088	Sterimol/L: 17.5616

Surface and Volume Properties
Accessible surface: 532.912	Positive charged surface: 360.933	Negative charged surface: 171.979	Volume: 267
Hydrophobic surface: 350.438	Hydrophilic surface: 182.474

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

MMs01228334
ENAMINE-ZINC00312839