MMsINC Database Search


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

MMsINC code: MMs03095430

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC1N(CCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H22N2O3S/c1-16-11-3-4-12(16)9-10-15-20(17,18)14-7-5-13(19-2)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2534 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -1.92528	SlogP: 1.4578	Reactive groups: 0

Topological Properties
Globularity: 0.081258	Sterimol/B1: 2.17077	Sterimol/B2: 4.41276	Sterimol/B3: 5.45947
Sterimol/B4: 5.84987	Sterimol/L: 15.3599

Surface and Volume Properties
Accessible surface: 546.122	Positive charged surface: 394.733	Negative charged surface: 151.389	Volume: 283.875
Hydrophobic surface: 447.215	Hydrophilic surface: 98.907

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

MMs03095431
PUBCHEM-ZINC04165599