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MMsINC code: MMs03881728

Type: Ionized
Formula: C₁₅H₂₂N₃O₅S+

SMILES:

s1cccc1C(=O)C(=O)NC(C(=O)NCC[NH+]1CCOCC1)CO

InChI:

InChI=1/C15H21N3O5S/c19-10-11(17-15(22)13(20)12-2-1-9-24-12)14(21)16-3-4-18-5-7-23-8-6-18/h1-2,9,11,19H,3-8,10H2,(H,16,21)(H,17,22)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1313 kcal/mol

Physical Properties
Molecular Weight: 356.423 g/mol	logS: -1.80404	SlogP: -2.5608	Reactive groups: 0

Topological Properties
Globularity: 0.0789687	Sterimol/B1: 2.27857	Sterimol/B2: 3.70718	Sterimol/B3: 3.9137
Sterimol/B4: 7.92486	Sterimol/L: 17.4014

Surface and Volume Properties
Accessible surface: 621.778	Positive charged surface: 407.088	Negative charged surface: 214.689	Volume: 324.875
Hydrophobic surface: 433.636	Hydrophilic surface: 188.142

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03881727
PUBCHEM-ZINC06863489