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MMsINC code: MMs03273516

Type: Neutral
Formula: C₁₃H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(NCCCN(CC)CC)c1ccc(F)cc1

InChI:

InChI=1/C13H21FN2O2S/c1-3-16(4-2)11-5-10-15-19(17,18)13-8-6-12(14)7-9-13/h6-9,15H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6071 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.27192	SlogP: 1.8359	Reactive groups: 0

Topological Properties
Globularity: 0.112043	Sterimol/B1: 2.42995	Sterimol/B2: 3.82153	Sterimol/B3: 5.16658
Sterimol/B4: 6.21813	Sterimol/L: 14.6291

Surface and Volume Properties
Accessible surface: 538.63	Positive charged surface: 330.31	Negative charged surface: 208.32	Volume: 272.5
Hydrophobic surface: 411.82	Hydrophilic surface: 126.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs03273517
PUBCHEM-ZINC05453197