MMsINC Database Search


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

MMsINC code: MMs00168028

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-13(2)11-18-17(20)14-5-4-10-19(12-14)24(21,22)16-8-6-15(23-3)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6862 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.561	SlogP: 1.8681	Reactive groups: 0

Topological Properties
Globularity: 0.108733	Sterimol/B1: 4.33168	Sterimol/B2: 4.48139	Sterimol/B3: 4.77962
Sterimol/B4: 6.61577	Sterimol/L: 16.3886

Surface and Volume Properties
Accessible surface: 612.79	Positive charged surface: 425.003	Negative charged surface: 187.787	Volume: 338.5
Hydrophobic surface: 472.123	Hydrophilic surface: 140.667

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.