MMsINC Database Search


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

MMsINC code: MMs02738702

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

S1(=O)(=O)NC(CC(N1C)C(=O)N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H23N3O5S/c1-18-15(16(20)19-7-9-24-10-8-19)11-14(17-25(18,21)22)12-3-5-13(23-2)6-4-12/h3-6,14-15,17H,7-11H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0081 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -1.69882	SlogP: 0.2291	Reactive groups: 0

Topological Properties
Globularity: 0.123174	Sterimol/B1: 2.39963	Sterimol/B2: 2.87322	Sterimol/B3: 4.97227
Sterimol/B4: 9.12119	Sterimol/L: 14.9847

Surface and Volume Properties
Accessible surface: 557.412	Positive charged surface: 411.979	Negative charged surface: 145.434	Volume: 324.5
Hydrophobic surface: 442.936	Hydrophilic surface: 114.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.