MMsINC Database Search


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

MMsINC code: MMs02500996

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c2c([n+](c1C)[C-](C(=O)c1ccccc1)C(OCC)=O)cccc2

InChI:

InChI=1/C19H17NO3S/c1-3-23-19(22)17(18(21)14-9-5-4-6-10-14)20-13(2)24-16-12-8-7-11-15(16)20/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0716 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.74807	SlogP: 3.32331	Reactive groups: 0

Topological Properties
Globularity: 0.204789	Sterimol/B1: 3.23775	Sterimol/B2: 3.42945	Sterimol/B3: 5.29997
Sterimol/B4: 7.33718	Sterimol/L: 14.3823

Surface and Volume Properties
Accessible surface: 556.677	Positive charged surface: 301.895	Negative charged surface: 254.783	Volume: 314.875
Hydrophobic surface: 482.83	Hydrophilic surface: 73.847

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