MMsINC Database Search


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

MMsINC code: MMs02162427

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(c1ccccc1C(=O)NC)c1ccc(cc1C(O)=O)C

InChI:

InChI=1/C16H15NO3S/c1-10-7-8-14(12(9-10)16(19)20)21-13-6-4-3-5-11(13)15(18)17-2/h3-9H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3998 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.81959	SlogP: 3.20402	Reactive groups: 0

Topological Properties
Globularity: 0.300061	Sterimol/B1: 2.28272	Sterimol/B2: 4.88178	Sterimol/B3: 6.08313
Sterimol/B4: 7.35657	Sterimol/L: 12.8493

Surface and Volume Properties
Accessible surface: 519.269	Positive charged surface: 329.78	Negative charged surface: 189.489	Volume: 279.125
Hydrophobic surface: 386.792	Hydrophilic surface: 132.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02162428
MAYBRIDGE-ZINC03983575