MMsINC Database Search


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

MMsINC code: MMs02559044

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(OC)ccc1

InChI:

InChI=1/C14H21NO3S/c1-11-7-12(2)10-15(9-11)19(16,17)14-6-4-5-13(8-14)18-3/h4-6,8,11-12H,7,9-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.747 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.50651	SlogP: 2.3618	Reactive groups: 0

Topological Properties
Globularity: 0.218928	Sterimol/B1: 2.52721	Sterimol/B2: 3.33591	Sterimol/B3: 5.62321
Sterimol/B4: 6.60101	Sterimol/L: 13.276

Surface and Volume Properties
Accessible surface: 481.921	Positive charged surface: 334.308	Negative charged surface: 147.613	Volume: 271.375
Hydrophobic surface: 383.134	Hydrophilic surface: 98.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.