MMsINC Database Search


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

MMsINC code: MMs02739851

Type: Neutral
Formula: C₁₄H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C14H21NO5S/c1-10(2)9-13(14(16)20-4)15-21(17,18)12-7-5-11(19-3)6-8-12/h5-8,10,13,15H,9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.67 kcal/mol

Physical Properties
Molecular Weight: 315.39 g/mol	logS: -3.24083	SlogP: 1.5612	Reactive groups: 0

Topological Properties
Globularity: 0.135949	Sterimol/B1: 3.69398	Sterimol/B2: 3.77575	Sterimol/B3: 5.18216
Sterimol/B4: 5.76232	Sterimol/L: 15.5329

Surface and Volume Properties
Accessible surface: 530.747	Positive charged surface: 368.771	Negative charged surface: 161.976	Volume: 290.125
Hydrophobic surface: 393.575	Hydrophilic surface: 137.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.