MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00831940

Type: Neutral
Formula: C₁₉H₁₈N₄S

SMILES:

s1c2CCCCc2c2c1ncnc2-n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C19H18N4S/c1-11-7-14-15(8-12(11)2)23(10-22-14)18-17-13-5-3-4-6-16(13)24-19(17)21-9-20-18/h7-10H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1225 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -7.03815	SlogP: 4.52578	Reactive groups: 0

Topological Properties
Globularity: 0.191298	Sterimol/B1: 3.66876	Sterimol/B2: 4.31288	Sterimol/B3: 4.74494
Sterimol/B4: 7.94572	Sterimol/L: 14.0639

Surface and Volume Properties
Accessible surface: 551.037	Positive charged surface: 351.625	Negative charged surface: 196.629	Volume: 317.875
Hydrophobic surface: 457.586	Hydrophilic surface: 93.451

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.