MMsINC Database Search


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MMsINC code: MMs01422856

Type: Tautomer
Formula: C₁₆H₁₂N₄S₂

SMILES:

s1c2ncnc(Sc3nccn3C)c2cc1-c1ccccc1

InChI:

InChI=1/C16H12N4S2/c1-20-8-7-17-16(20)22-15-12-9-13(11-5-3-2-4-6-11)21-14(12)18-10-19-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0093 kcal/mol

Physical Properties
Molecular Weight: 324.432 g/mol	logS: -7.20434	SlogP: 4.6022	Reactive groups: 0

Topological Properties
Globularity: 0.00255596	Sterimol/B1: 1.969	Sterimol/B2: 2.18802	Sterimol/B3: 2.51335
Sterimol/B4: 8.2525	Sterimol/L: 16.8535

Surface and Volume Properties
Accessible surface: 543.858	Positive charged surface: 328.836	Negative charged surface: 209.211	Volume: 291.5
Hydrophobic surface: 444.367	Hydrophilic surface: 99.491

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:

MMs01422855
ENAMINE-ZINC03406076