MMsINC Database Search


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MMsINC code: MMs01983377

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2ccccc2C(F)(F)F)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13F3N2O4S/c18-17(19,20)12-6-2-3-7-13(12)21-15(23)9-10-22-16(24)11-5-1-4-8-14(11)27(22,25)26/h1-8H,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4063 kcal/mol

Physical Properties
Molecular Weight: 398.361 g/mol	logS: -4.76137	SlogP: 3.1902	Reactive groups: 0

Topological Properties
Globularity: 0.0394296	Sterimol/B1: 3.23248	Sterimol/B2: 3.3907	Sterimol/B3: 4.26665
Sterimol/B4: 5.77663	Sterimol/L: 18.3956

Surface and Volume Properties
Accessible surface: 588.972	Positive charged surface: 247.808	Negative charged surface: 341.164	Volume: 310
Hydrophobic surface: 364.884	Hydrophilic surface: 224.088

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: no related molecules available.