MMsINC Database Search


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

MMsINC code: MMs03643454

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

S=C(NC1CCCCC1)Nc1c2c(nccc2)c2ncccc2c1

InChI:

InChI=1/C19H20N4S/c24-19(22-14-7-2-1-3-8-14)23-16-12-13-6-4-10-20-17(13)18-15(16)9-5-11-21-18/h4-6,9-12,14H,1-3,7-8H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.492 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -5.29305	SlogP: 4.4021	Reactive groups: 0

Topological Properties
Globularity: 0.055433	Sterimol/B1: 2.53729	Sterimol/B2: 3.80643	Sterimol/B3: 3.90567
Sterimol/B4: 9.35201	Sterimol/L: 16.4764

Surface and Volume Properties
Accessible surface: 585.433	Positive charged surface: 397.999	Negative charged surface: 175.516	Volume: 324.5
Hydrophobic surface: 475.864	Hydrophilic surface: 109.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.