MMsINC Database Search


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

MMsINC code: MMs01671414

Type: Neutral
Formula: C₁₉H₁₈N₄S₂

SMILES:

s1c2c(nc1CN(C)c1ncnc3sc4CCCCc4c13)cccc2

InChI:

InChI=1/C19H18N4S2/c1-23(10-16-22-13-7-3-5-9-15(13)24-16)18-17-12-6-2-4-8-14(12)25-19(17)21-11-20-18/h3,5,7,9,11H,2,4,6,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.993 kcal/mol

Physical Properties
Molecular Weight: 366.513 g/mol	logS: -6.16498	SlogP: 5.08254	Reactive groups: 0

Topological Properties
Globularity: 0.0644299	Sterimol/B1: 2.27058	Sterimol/B2: 4.5517	Sterimol/B3: 5.09342
Sterimol/B4: 7.36186	Sterimol/L: 15.9699

Surface and Volume Properties
Accessible surface: 577.893	Positive charged surface: 377.557	Negative charged surface: 196.984	Volume: 336.625
Hydrophobic surface: 495.792	Hydrophilic surface: 82.101

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.