MMsINC Database Search


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

MMsINC code: MMs02915990

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCC(CCCC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H26N2O3S/c1-4-6-7-14(5-2)12-17-22(20,21)16-10-8-15(9-11-16)18-13(3)19/h8-11,14,17H,4-7,12H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7055 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -4.22394	SlogP: 3.1397	Reactive groups: 0

Topological Properties
Globularity: 0.102171	Sterimol/B1: 2.1963	Sterimol/B2: 3.86572	Sterimol/B3: 4.7352
Sterimol/B4: 8.45831	Sterimol/L: 17.0203

Surface and Volume Properties
Accessible surface: 616.207	Positive charged surface: 389.739	Negative charged surface: 226.468	Volume: 320.875
Hydrophobic surface: 441.987	Hydrophilic surface: 174.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.