MMsINC Database Search


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

MMsINC code: MMs03316488

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C16H13NO3S/c1-9-14(16(18)19)21-15(17-9)13-11-6-4-3-5-10(11)7-8-12(13)20-2/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0601 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -5.30414	SlogP: 3.97852	Reactive groups: 0

Topological Properties
Globularity: 0.0614477	Sterimol/B1: 2.42934	Sterimol/B2: 3.89576	Sterimol/B3: 4.65549
Sterimol/B4: 7.96823	Sterimol/L: 13.6424

Surface and Volume Properties
Accessible surface: 508.555	Positive charged surface: 294.162	Negative charged surface: 203.287	Volume: 271.25
Hydrophobic surface: 409.404	Hydrophilic surface: 99.151

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

MMs03316489
PUBCHEM-ZINC05592393