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MMsINC code: MMs00414888

Type: Neutral
Formula: C₁₃H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(NCCN1CCOCC1)c1cc(F)ccc1OC

InChI:

InChI=1/C13H19FN2O4S/c1-19-12-3-2-11(14)10-13(12)21(17,18)15-4-5-16-6-8-20-9-7-16/h2-3,10,15H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7875 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -1.75759	SlogP: 0.4448	Reactive groups: 0

Topological Properties
Globularity: 0.105171	Sterimol/B1: 2.142	Sterimol/B2: 3.61494	Sterimol/B3: 4.16404
Sterimol/B4: 7.25717	Sterimol/L: 14.8371

Surface and Volume Properties
Accessible surface: 507.279	Positive charged surface: 343.015	Negative charged surface: 164.264	Volume: 275.875
Hydrophobic surface: 408.605	Hydrophilic surface: 98.674

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

MMs00414889
ASINEX-ZINC04965994