MMsINC Database Search


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

MMsINC code: MMs01032003

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(Cc1occc1)C)cccc3C

InChI:

InChI=1/C19H17NO3S/c1-12-5-3-7-15-17(12)18-13(11-23-15)9-16(24-18)19(21)20(2)10-14-6-4-8-22-14/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.604 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.79304	SlogP: 5.01392	Reactive groups: 0

Topological Properties
Globularity: 0.064179	Sterimol/B1: 2.31581	Sterimol/B2: 3.60352	Sterimol/B3: 3.8471
Sterimol/B4: 7.63733	Sterimol/L: 16.493

Surface and Volume Properties
Accessible surface: 567.425	Positive charged surface: 335.326	Negative charged surface: 232.099	Volume: 314.5
Hydrophobic surface: 493.97	Hydrophilic surface: 73.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.