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MMsINC code: MMs00453391

Type: Ionized
Formula: C₁₃H₁₄F₃N₂O₃S-

SMILES:

S(CCC(NC(=O)Nc1cc(ccc1)C(F)(F)F)C(=O)[O-])C

InChI:

InChI=1/C13H15F3N2O3S/c1-22-6-5-10(11(19)20)18-12(21)17-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5949 kcal/mol

Physical Properties
Molecular Weight: 335.326 g/mol	logS: -3.93468	SlogP: 2.01	Reactive groups: 0

Topological Properties
Globularity: 0.0586845	Sterimol/B1: 2.18525	Sterimol/B2: 2.63221	Sterimol/B3: 3.91489
Sterimol/B4: 8.886	Sterimol/L: 15.1422

Surface and Volume Properties
Accessible surface: 553.235	Positive charged surface: 237.858	Negative charged surface: 315.376	Volume: 274.375
Hydrophobic surface: 282.228	Hydrophilic surface: 271.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00453390
AURORAFEINCHEMIE-ZINC02425785