MMsINC Database Search


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

MMsINC code: MMs01386229

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c2ncnc(Nc3cc(OC)ccc3OC)c2cc1-c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-24-14-8-9-17(25-2)16(10-14)23-19-15-11-18(13-6-4-3-5-7-13)26-20(15)22-12-21-19/h3-12H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.694 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.98019	SlogP: 5.1191	Reactive groups: 0

Topological Properties
Globularity: 0.0211464	Sterimol/B1: 2.24381	Sterimol/B2: 3.98993	Sterimol/B3: 4.21884
Sterimol/B4: 7.50627	Sterimol/L: 18.0764

Surface and Volume Properties
Accessible surface: 620.341	Positive charged surface: 394.817	Negative charged surface: 219.944	Volume: 338.75
Hydrophobic surface: 529.88	Hydrophilic surface: 90.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.