MMsINC Database Search


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

MMsINC code: MMs00289850

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO4S/c16-20(17,15-7-3-1-2-4-8-15)12-5-6-13-14(11-12)19-10-9-18-13/h5-6,11H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5257 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.50396	SlogP: 2.0225	Reactive groups: 0

Topological Properties
Globularity: 0.06253	Sterimol/B1: 2.56054	Sterimol/B2: 3.52735	Sterimol/B3: 3.79233
Sterimol/B4: 6.12886	Sterimol/L: 15.1867

Surface and Volume Properties
Accessible surface: 488.392	Positive charged surface: 343.047	Negative charged surface: 145.345	Volume: 267.125
Hydrophobic surface: 420.859	Hydrophilic surface: 67.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.