MMsINC Database Search


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

MMsINC code: MMs00174626

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-23-15-7-9-16(10-8-15)24(21,22)19-11-5-6-14(12-19)17(20)18-13(2)3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5556 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.81188	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0550452	Sterimol/B1: 2.38904	Sterimol/B2: 2.9917	Sterimol/B3: 5.8213
Sterimol/B4: 6.50527	Sterimol/L: 19.4032

Surface and Volume Properties
Accessible surface: 628.701	Positive charged surface: 417.955	Negative charged surface: 210.746	Volume: 336.25
Hydrophobic surface: 471.248	Hydrophilic surface: 157.453

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.