MMsINC Database Search


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

MMsINC code: MMs00920897

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H17N3O2S/c1-13-4-6-23-18(10-13)22-19(14-5-9-26-12-14)20(23)21-15-2-3-16-17(11-15)25-8-7-24-16/h2-6,9-12,21H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.204 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.17623	SlogP: 5.014	Reactive groups: 0

Topological Properties
Globularity: 0.0635197	Sterimol/B1: 2.40828	Sterimol/B2: 3.59759	Sterimol/B3: 3.70088
Sterimol/B4: 11.3831	Sterimol/L: 15.3612

Surface and Volume Properties
Accessible surface: 603.349	Positive charged surface: 350.646	Negative charged surface: 248.33	Volume: 335.5
Hydrophobic surface: 550.205	Hydrophilic surface: 53.144

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.