MMsINC Database Search


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

MMsINC code: MMs01269107

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H17NO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5921 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.22376	SlogP: 1.8054	Reactive groups: 0

Topological Properties
Globularity: 0.208904	Sterimol/B1: 2.59994	Sterimol/B2: 3.38537	Sterimol/B3: 5.74593
Sterimol/B4: 5.85006	Sterimol/L: 13.1892

Surface and Volume Properties
Accessible surface: 476.026	Positive charged surface: 290.764	Negative charged surface: 185.262	Volume: 255
Hydrophobic surface: 302.521	Hydrophilic surface: 173.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01269108
ENAMINE-ZINC02641090