MMsINC Database Search


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

MMsINC code: MMs03034038

Type: Neutral
Formula: C₁₅H₂₃N₃O₅S

SMILES:

S(=O)(=O)(NC(CCCCN)C(=O)NCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H23N3O5S/c1-11-5-7-12(8-6-11)24(22,23)18-13(4-2-3-9-16)15(21)17-10-14(19)20/h5-8,13,18H,2-4,9-10,16H2,1H3,(H,17,21)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1895 kcal/mol

Physical Properties
Molecular Weight: 357.431 g/mol	logS: -2.16186	SlogP: -0.02828	Reactive groups: 0

Topological Properties
Globularity: 0.067592	Sterimol/B1: 3.27837	Sterimol/B2: 3.62637	Sterimol/B3: 4.78271
Sterimol/B4: 8.25635	Sterimol/L: 17.1126

Surface and Volume Properties
Accessible surface: 609.045	Positive charged surface: 397.741	Negative charged surface: 211.304	Volume: 322.25
Hydrophobic surface: 339.3	Hydrophilic surface: 269.745

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.