MMsINC Database Search


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

MMsINC code: MMs01861776

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C15H15N3O4S/c1-21-9-5-6-10(12(8-9)22-2)14(20)18-15(23)17-13-11(19)4-3-7-16-13/h3-8,19H,1-2H3,(H2,16,17,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.192 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.61029	SlogP: 1.9312	Reactive groups: 0

Topological Properties
Globularity: 0.00507719	Sterimol/B1: 1.969	Sterimol/B2: 2.38476	Sterimol/B3: 2.46507
Sterimol/B4: 8.35547	Sterimol/L: 17.8062

Surface and Volume Properties
Accessible surface: 570.404	Positive charged surface: 402.985	Negative charged surface: 167.419	Volume: 291.875
Hydrophobic surface: 398.65	Hydrophilic surface: 171.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.