MMsINC Database Search


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MMsINC code: MMs01417048

Type: Ionized
Formula: C₁₄H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH+](CC)CC)c1ccccc1C(OC)=O

InChI:

InChI=1/C14H22N2O4S/c1-4-16(5-2)11-10-15-21(18,19)13-9-7-6-8-12(13)14(17)20-3/h6-9,15H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9977 kcal/mol

Physical Properties
Molecular Weight: 315.414 g/mol	logS: -2.13251	SlogP: -0.3238	Reactive groups: 0

Topological Properties
Globularity: 0.16933	Sterimol/B1: 3.72889	Sterimol/B2: 4.07162	Sterimol/B3: 5.55177
Sterimol/B4: 6.48708	Sterimol/L: 14.4195

Surface and Volume Properties
Accessible surface: 574.12	Positive charged surface: 388.761	Negative charged surface: 185.36	Volume: 301
Hydrophobic surface: 423.498	Hydrophilic surface: 150.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01417047
ENAMINE-ZINC03396075