MMsINC Database Search


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

MMsINC code: MMs01265995

Type: Neutral
Formula: C₁₉H₁₉F₂NO₄S

SMILES:

s1cc(c2CCC(Cc12)C)C(OCC(=O)Nc1ccccc1OC(F)F)=O

InChI:

InChI=1/C19H19F2NO4S/c1-11-6-7-12-13(10-27-16(12)8-11)18(24)25-9-17(23)22-14-4-2-3-5-15(14)26-19(20)21/h2-5,10-11,19H,6-9H2,1H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1132 kcal/mol

Physical Properties
Molecular Weight: 395.426 g/mol	logS: -5.15507	SlogP: 4.68964	Reactive groups: 0

Topological Properties
Globularity: 0.0177955	Sterimol/B1: 3.18082	Sterimol/B2: 3.32434	Sterimol/B3: 4.42727
Sterimol/B4: 5.5702	Sterimol/L: 19.6339

Surface and Volume Properties
Accessible surface: 643.052	Positive charged surface: 374.164	Negative charged surface: 268.889	Volume: 342.25
Hydrophobic surface: 466.314	Hydrophilic surface: 176.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.