MMsINC Database Search


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

MMsINC code: MMs01522435

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(OCc3ccccc3)cc2)CC1

InChI:

InChI=1/C19H21NO5S/c21-19(20-16-10-11-26(22,23)14-16)13-25-18-8-6-17(7-9-18)24-12-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.041 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.88789	SlogP: 2.2141	Reactive groups: 0

Topological Properties
Globularity: 0.030295	Sterimol/B1: 3.09101	Sterimol/B2: 3.64922	Sterimol/B3: 3.76684
Sterimol/B4: 5.28894	Sterimol/L: 22.3

Surface and Volume Properties
Accessible surface: 666.958	Positive charged surface: 379.71	Negative charged surface: 287.248	Volume: 340.125
Hydrophobic surface: 526.672	Hydrophilic surface: 140.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.