MMsINC Database Search


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

MMsINC code: MMs02938982

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OC)c(OC(=O)CC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C19H17NO5S/c1-3-19(21)25-17-10-9-14(12-18(17)24-2)11-16(13-20)26(22,23)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5773 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -4.84788	SlogP: 3.34898	Reactive groups: 0

Topological Properties
Globularity: 0.0595203	Sterimol/B1: 2.22066	Sterimol/B2: 3.736	Sterimol/B3: 4.78757
Sterimol/B4: 7.23667	Sterimol/L: 17.8478

Surface and Volume Properties
Accessible surface: 632.336	Positive charged surface: 356.781	Negative charged surface: 275.556	Volume: 336.875
Hydrophobic surface: 468.463	Hydrophilic surface: 163.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.