MMsINC Database Search


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

MMsINC code: MMs02114442

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

SCC(NC(OCc1ccccc1)=O)C(OCC)=O

InChI:

InChI=1/C13H17NO4S/c1-2-17-12(15)11(9-19)14-13(16)18-8-10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3862 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -3.33167	SlogP: 2.0407	Reactive groups: 1

Topological Properties
Globularity: 0.0419378	Sterimol/B1: 3.18415	Sterimol/B2: 3.36621	Sterimol/B3: 3.46568
Sterimol/B4: 6.49348	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 550.322	Positive charged surface: 350.776	Negative charged surface: 199.547	Volume: 266.5
Hydrophobic surface: 403.513	Hydrophilic surface: 146.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.