MMsINC Database Search


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

MMsINC code: MMs00859850

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C20H18N2O3S/c1-13-10-20(22-16-5-3-2-4-15(13)16)26-12-19(23)21-14-6-7-17-18(11-14)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)=102.946 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.02603	SlogP: 4.04522	Reactive groups: 0

Topological Properties
Globularity: 0.0140682	Sterimol/B1: 2.48557	Sterimol/B2: 2.97569	Sterimol/B3: 3.44057
Sterimol/B4: 7.53957	Sterimol/L: 20.0742

Surface and Volume Properties
Accessible surface: 627.202	Positive charged surface: 392.894	Negative charged surface: 228.998	Volume: 337.375
Hydrophobic surface: 510.699	Hydrophilic surface: 116.503

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.