MMsINC Database Search


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MMsINC code: MMs01605288

Type: Tautomer
Formula: C₁₈H₁₄N₄S

SMILES:

S(c1nc(nc2c1cccc2)-c1ccccc1)c1nccn1C

InChI:

InChI=1/C18H14N4S/c1-22-12-11-19-18(22)23-17-14-9-5-6-10-15(14)20-16(21-17)13-7-3-2-4-8-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.892 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -7.07657	SlogP: 4.5407	Reactive groups: 0

Topological Properties
Globularity: 0.00463175	Sterimol/B1: 2.18596	Sterimol/B2: 2.513	Sterimol/B3: 6.35457
Sterimol/B4: 7.72415	Sterimol/L: 13.4492

Surface and Volume Properties
Accessible surface: 536.618	Positive charged surface: 318.795	Negative charged surface: 206.752	Volume: 301.75
Hydrophobic surface: 472.84	Hydrophilic surface: 63.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01605287
ENAMINE-ZINC05265973