MMsINC Database Search


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

MMsINC code: MMs01033722

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1c(C(=O)NCc2cc(OC)ccc2)c(nc1-n1cccc1)C

InChI:

InChI=1/C17H17N3O2S/c1-12-15(23-17(19-12)20-8-3-4-9-20)16(21)18-11-13-6-5-7-14(10-13)22-2/h3-10H,11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2981 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.44806	SlogP: 3.44722	Reactive groups: 0

Topological Properties
Globularity: 0.052744	Sterimol/B1: 1.98426	Sterimol/B2: 3.19513	Sterimol/B3: 4.83889
Sterimol/B4: 9.1658	Sterimol/L: 17.6995

Surface and Volume Properties
Accessible surface: 594.985	Positive charged surface: 357.23	Negative charged surface: 237.754	Volume: 308.75
Hydrophobic surface: 486.518	Hydrophilic surface: 108.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.