MMsINC Database Search


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MMsINC code: MMs02058388

Type: Neutral
Formula: C₁₉H₁₄F₃NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1c(F)cccc1F)c1occc1)c1ccc(F)cc1

InChI:

InChI=1/C19H14F3NO4S/c20-12-6-8-13(9-7-12)28(25,26)17(16-5-2-10-27-16)11-23-19(24)18-14(21)3-1-4-15(18)22/h1-10,17H,11H2,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.504 kcal/mol

Physical Properties
Molecular Weight: 409.384 g/mol	logS: -5.87045	SlogP: 3.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0897154	Sterimol/B1: 3.68837	Sterimol/B2: 4.07724	Sterimol/B3: 4.32051
Sterimol/B4: 6.29884	Sterimol/L: 15.9738

Surface and Volume Properties
Accessible surface: 608.214	Positive charged surface: 270.483	Negative charged surface: 337.73	Volume: 335.75
Hydrophobic surface: 527.611	Hydrophilic surface: 80.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.