MMsINC Database Search


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MMsINC code: MMs00406716

Type: Ionized
Formula: C₁₅H₂₀N₃O₅S+

SMILES:

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

InChI:

InChI=1/C15H19N3O5S/c19-14(16-5-6-17-7-9-23-10-8-17)11-18-15(20)12-3-1-2-4-13(12)24(18,21)22/h1-4H,5-11H2,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7732 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -2.16402	SlogP: -2.1376	Reactive groups: 0

Topological Properties
Globularity: 0.106058	Sterimol/B1: 3.01329	Sterimol/B2: 3.11978	Sterimol/B3: 4.81681
Sterimol/B4: 5.29661	Sterimol/L: 15.9706

Surface and Volume Properties
Accessible surface: 560.842	Positive charged surface: 383.289	Negative charged surface: 177.553	Volume: 306.625
Hydrophobic surface: 413.433	Hydrophilic surface: 147.409

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:

MMs00406715
ASINEX-ZINC04941327