MMsINC Database Search


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

MMsINC code: MMs03159471

Type: Neutral
Formula: C₁₉H₁₅NO₄S

SMILES:

S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C19H15NO4S/c21-17-16(12-14-6-8-15(9-7-14)18(22)23)25-19(24)20(17)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,23)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1796 kcal/mol

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -4.78344	SlogP: 3.66377	Reactive groups: 0

Topological Properties
Globularity: 0.0120074	Sterimol/B1: 2.81836	Sterimol/B2: 2.90215	Sterimol/B3: 4.09156
Sterimol/B4: 4.63288	Sterimol/L: 20.1314

Surface and Volume Properties
Accessible surface: 591.866	Positive charged surface: 301.63	Negative charged surface: 290.236	Volume: 318.875
Hydrophobic surface: 394.026	Hydrophilic surface: 197.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03159472
PUBCHEM-ZINC04699500