MMsINC Database Search


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

MMsINC code: MMs02008799

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S=C(NCCC1=Cc2c(NC1=O)c(OC)ccc2OC)NC

InChI:

InChI=1/C15H19N3O3S/c1-16-15(22)17-7-6-9-8-10-11(20-2)4-5-12(21-3)13(10)18-14(9)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.772 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -3.43789	SlogP: 1.5233	Reactive groups: 1

Topological Properties
Globularity: 0.0473511	Sterimol/B1: 3.32607	Sterimol/B2: 4.62116	Sterimol/B3: 5.14781
Sterimol/B4: 6.23749	Sterimol/L: 17.4284

Surface and Volume Properties
Accessible surface: 576.372	Positive charged surface: 436.357	Negative charged surface: 140.015	Volume: 298.875
Hydrophobic surface: 402.909	Hydrophilic surface: 173.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.