MMsINC Database Search


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

MMsINC code: MMs00215783

Type: Neutral
Formula: C₁₉H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2[nH]c3c(cc(OC)cc3)c2nn1

InChI:

InChI=1/C19H17N5O3S/c1-26-12-5-3-4-11(8-12)20-16(25)10-28-19-22-18-17(23-24-19)14-9-13(27-2)6-7-15(14)21-18/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.877 kcal/mol

Physical Properties
Molecular Weight: 395.443 g/mol	logS: -6.87077	SlogP: 3.2541	Reactive groups: 0

Topological Properties
Globularity: 0.00705967	Sterimol/B1: 2.05628	Sterimol/B2: 2.97419	Sterimol/B3: 3.4352
Sterimol/B4: 5.77405	Sterimol/L: 23.2393

Surface and Volume Properties
Accessible surface: 670.546	Positive charged surface: 426.952	Negative charged surface: 237.627	Volume: 349.5
Hydrophobic surface: 476.832	Hydrophilic surface: 193.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.