MMsINC Database Search


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

MMsINC code: MMs01135237

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)C)(=O)(=O)C

InChI:

InChI=1/C14H21NO4S/c1-5-11(2)15(12(3)16)10-13-6-8-14(9-7-13)19-20(4,17)18/h6-9,11H,5,10H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.906 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -2.56204	SlogP: 2.4384	Reactive groups: 0

Topological Properties
Globularity: 0.115695	Sterimol/B1: 2.31606	Sterimol/B2: 2.54163	Sterimol/B3: 5.25574
Sterimol/B4: 5.74549	Sterimol/L: 14.1094

Surface and Volume Properties
Accessible surface: 496.052	Positive charged surface: 289.19	Negative charged surface: 206.863	Volume: 278.625
Hydrophobic surface: 347.143	Hydrophilic surface: 148.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.