MMsINC Database Search


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

MMsINC code: MMs01503989

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C13H15NO5S/c1-20(17,18)11-6-2-9(3-7-11)13(16)19-8-12(15)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7933 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.63225	SlogP: 0.5255	Reactive groups: 0

Topological Properties
Globularity: 0.0271261	Sterimol/B1: 2.1379	Sterimol/B2: 2.48822	Sterimol/B3: 4.3108
Sterimol/B4: 5.40094	Sterimol/L: 17.7754

Surface and Volume Properties
Accessible surface: 534.288	Positive charged surface: 300.732	Negative charged surface: 233.556	Volume: 261.25
Hydrophobic surface: 333.624	Hydrophilic surface: 200.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.