MMsINC Database Search


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

MMsINC code: MMs01970275

Type: Neutral
Formula: C₁₇H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H23N3O6S/c1-12(21)19-14-2-4-15(5-3-14)27(25,26)20-10-7-13(8-11-20)17(24)18-9-6-16(22)23/h2-5,13H,6-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1446 kcal/mol

Physical Properties
Molecular Weight: 397.452 g/mol	logS: -1.86708	SlogP: 0.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0340802	Sterimol/B1: 2.43539	Sterimol/B2: 2.43893	Sterimol/B3: 5.3107
Sterimol/B4: 6.17307	Sterimol/L: 22.2207

Surface and Volume Properties
Accessible surface: 652.035	Positive charged surface: 413.252	Negative charged surface: 238.784	Volume: 347.25
Hydrophobic surface: 407.622	Hydrophilic surface: 244.413

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01970276
IBS-ZINC06759900