MMsINC Database Search


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MMsINC code: MMs00532591

Type: Neutral
Formula: C₁₄H₁₅F₃N₂O₄S

SMILES:

S(=O)(=O)(NC(C(OC)=O)(C(F)(F)F)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C14H15F3N2O4S/c1-8-11(9-6-4-5-7-10(9)18-8)13(12(20)23-2,14(15,16)17)19-24(3,21)22/h4-7,18-19H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.305 kcal/mol

Physical Properties
Molecular Weight: 364.344 g/mol	logS: -3.26135	SlogP: 2.68752	Reactive groups: 1

Topological Properties
Globularity: 0.253972	Sterimol/B1: 2.22769	Sterimol/B2: 4.13602	Sterimol/B3: 4.497
Sterimol/B4: 8.17967	Sterimol/L: 11.6895

Surface and Volume Properties
Accessible surface: 492.571	Positive charged surface: 251.904	Negative charged surface: 237.853	Volume: 282.625
Hydrophobic surface: 320.714	Hydrophilic surface: 171.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.