MMsINC Database Search


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MMsINC code: MMs01224111

Type: Neutral
Formula: C₁₉H₁₂N₄S

SMILES:

s1c2ncnc(-n3c4c(nc3)cccc4)c2cc1-c1ccccc1

InChI:

InChI=1/C19H12N4S/c1-2-6-13(7-3-1)17-10-14-18(20-11-21-19(14)24-17)23-12-22-15-8-4-5-9-16(15)23/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.293 kcal/mol

Physical Properties
Molecular Weight: 328.399 g/mol	logS: -7.39668	SlogP: 4.6972	Reactive groups: 0

Topological Properties
Globularity: 0.0431205	Sterimol/B1: 3.06997	Sterimol/B2: 3.20184	Sterimol/B3: 4.03351
Sterimol/B4: 7.65459	Sterimol/L: 15.9287

Surface and Volume Properties
Accessible surface: 551.327	Positive charged surface: 283.284	Negative charged surface: 262.488	Volume: 304.875
Hydrophobic surface: 452.685	Hydrophilic surface: 98.642

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: 0

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Ions/Tautomers related molecules: no related molecules available.