MMsINC Database Search


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MMsINC code: MMs02763708

Type: Ionized
Formula: C₁₄H₂₂FN₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCOCC1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C14H21FN2O4S/c1-2-21-14-11-12(3-4-13(14)15)22(18,19)16-5-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3122 kcal/mol

Physical Properties
Molecular Weight: 333.404 g/mol	logS: -2.06041	SlogP: -0.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0761002	Sterimol/B1: 2.51787	Sterimol/B2: 2.54974	Sterimol/B3: 5.80974
Sterimol/B4: 6.40668	Sterimol/L: 17.548

Surface and Volume Properties
Accessible surface: 585.206	Positive charged surface: 416.615	Negative charged surface: 168.591	Volume: 300.25
Hydrophobic surface: 440.503	Hydrophilic surface: 144.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02763707
PUBCHEM-ZINC01068971