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MMsINC code: MMs01013963

Type: Ionized
Formula: C₁₃H₁₆FN₂O₄S-

SMILES:

S(=O)(=O)(N(C)c1ccc(F)cc1)N1CC(CCC1)C(=O)[O-]

InChI:

InChI=1/C13H17FN2O4S/c1-15(12-6-4-11(14)5-7-12)21(19,20)16-8-2-3-10(9-16)13(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.25027 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -1.93144	SlogP: -0.0314	Reactive groups: 0

Topological Properties
Globularity: 0.108297	Sterimol/B1: 2.26965	Sterimol/B2: 2.53689	Sterimol/B3: 5.00001
Sterimol/B4: 6.38353	Sterimol/L: 15.3915

Surface and Volume Properties
Accessible surface: 495.398	Positive charged surface: 275.973	Negative charged surface: 219.424	Volume: 268.75
Hydrophobic surface: 360.35	Hydrophilic surface: 135.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01013962
CHEMDIV-ZINC06751085