MMsINC Database Search


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

MMsINC code: MMs02006395

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(11-16(18)19)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9886 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -2.9189	SlogP: 2.285	Reactive groups: 0

Topological Properties
Globularity: 0.200141	Sterimol/B1: 2.4563	Sterimol/B2: 4.76659	Sterimol/B3: 5.17296
Sterimol/B4: 5.57918	Sterimol/L: 15.2011

Surface and Volume Properties
Accessible surface: 521.822	Positive charged surface: 324.758	Negative charged surface: 197.063	Volume: 297.5
Hydrophobic surface: 355.989	Hydrophilic surface: 165.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02006396
IFLAB-ZINC03893109