MMsINC Database Search


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

MMsINC code: MMs00213325

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C20H18N2O3S/c1-13-10-14-4-2-3-5-16(14)22-20(13)26-12-19(23)21-15-6-7-17-18(11-15)25-9-8-24-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.836 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.71258	SlogP: 4.04522	Reactive groups: 0

Topological Properties
Globularity: 0.015182	Sterimol/B1: 1.9815	Sterimol/B2: 2.99828	Sterimol/B3: 3.42957
Sterimol/B4: 8.69297	Sterimol/L: 20.0863

Surface and Volume Properties
Accessible surface: 628.773	Positive charged surface: 401.918	Negative charged surface: 221.385	Volume: 338.5
Hydrophobic surface: 523.051	Hydrophilic surface: 105.722

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.