MMsINC Database Search


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MMsINC code: MMs00406226

Type: Ionized
Formula: C₁₆H₂₂N₃O₅S+

SMILES:

S1(=O)(=O)N(CC(=O)NCCC[NH+]2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H21N3O5S/c20-15(17-6-3-7-18-8-10-24-11-9-18)12-19-16(21)13-4-1-2-5-14(13)25(19,22)23/h1-2,4-5H,3,6-12H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7978 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -2.36579	SlogP: -1.7475	Reactive groups: 0

Topological Properties
Globularity: 0.0468306	Sterimol/B1: 2.46034	Sterimol/B2: 3.53342	Sterimol/B3: 4.00802
Sterimol/B4: 6.55119	Sterimol/L: 19.2182

Surface and Volume Properties
Accessible surface: 615.119	Positive charged surface: 411.442	Negative charged surface: 203.678	Volume: 327.375
Hydrophobic surface: 436.812	Hydrophilic surface: 178.307

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:

MMs00406225
ASINEX-ZINC04938250