MMsINC Database Search


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

MMsINC code: MMs02555078

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H24N2O4S/c1-12-7-13(2)11-18(10-12)16(19)9-17-23(20,21)15-6-4-5-14(8-15)22-3/h4-6,8,12-13,17H,7,9-11H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2824 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.49751	SlogP: 1.478	Reactive groups: 0

Topological Properties
Globularity: 0.0808251	Sterimol/B1: 2.46979	Sterimol/B2: 3.66708	Sterimol/B3: 4.49151
Sterimol/B4: 8.74151	Sterimol/L: 15.2999

Surface and Volume Properties
Accessible surface: 594.908	Positive charged surface: 402.043	Negative charged surface: 192.864	Volume: 319.25
Hydrophobic surface: 428.027	Hydrophilic surface: 166.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.