MMsINC Database Search


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MMsINC code: MMs01393610

Type: Neutral
Formula: C₁₄H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(NCCCN1CCOCC1)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C14H19F3N2O4S/c15-14(16,17)23-12-2-4-13(5-3-12)24(20,21)18-6-1-7-19-8-10-22-11-9-19/h2-5,18H,1,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8179 kcal/mol

Physical Properties
Molecular Weight: 368.376 g/mol	logS: -2.80333	SlogP: 2.0057	Reactive groups: 0

Topological Properties
Globularity: 0.0797891	Sterimol/B1: 2.76442	Sterimol/B2: 4.97267	Sterimol/B3: 5.48717
Sterimol/B4: 5.62469	Sterimol/L: 16.3953

Surface and Volume Properties
Accessible surface: 584.541	Positive charged surface: 344.351	Negative charged surface: 240.19	Volume: 300.375
Hydrophobic surface: 367.026	Hydrophilic surface: 217.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01393611
ENAMINE-ZINC03357329