MMsINC Database Search


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

MMsINC code: MMs03316508

Type: Ionized
Formula: C₁₈H₁₄NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C18H15NO3S/c1-12-16(18(20)21)23-17(19-12)14-7-9-15(10-8-14)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1207 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.45461	SlogP: 3.32742	Reactive groups: 0

Topological Properties
Globularity: 0.0300044	Sterimol/B1: 2.42652	Sterimol/B2: 3.64698	Sterimol/B3: 3.64833
Sterimol/B4: 6.16695	Sterimol/L: 19.6314

Surface and Volume Properties
Accessible surface: 585.726	Positive charged surface: 297.955	Negative charged surface: 287.772	Volume: 303.625
Hydrophobic surface: 478.5	Hydrophilic surface: 107.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03316507
PUBCHEM-ZINC05592403