MMsINC Database Search


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

MMsINC code: MMs00440895

Type: Ionized
Formula: C₁₇H₂₆N₃O₅S+

SMILES:

S(=O)(=O)(N(CC(=O)NCC[NH+]1CCOCC1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C17H25N3O5S/c1-14(21)15-4-3-5-16(12-15)20(26(2,23)24)13-17(22)18-6-7-19-8-10-25-11-9-19/h3-5,12H,6-11,13H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5118 kcal/mol

Physical Properties
Molecular Weight: 384.477 g/mol	logS: -1.94826	SlogP: -1.3135	Reactive groups: 0

Topological Properties
Globularity: 0.0737456	Sterimol/B1: 2.46464	Sterimol/B2: 3.30791	Sterimol/B3: 5.4732
Sterimol/B4: 7.56299	Sterimol/L: 18.9209

Surface and Volume Properties
Accessible surface: 648.04	Positive charged surface: 445.167	Negative charged surface: 202.872	Volume: 356.625
Hydrophobic surface: 479.306	Hydrophilic surface: 168.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00440894
ASINEX-ZINC05060218