MMsINC Database Search


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MMsINC code: MMs02155120

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H17F3N2O4S/c1-28-18(25)16(10-12-11-23-15-8-4-2-6-13(12)15)24-29(26,27)17-9-5-3-7-14(17)19(20,21)22/h2-9,11,16,23-24H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1148 kcal/mol

Physical Properties
Molecular Weight: 426.415 g/mol	logS: -4.80685	SlogP: 3.56077	Reactive groups: 0

Topological Properties
Globularity: 0.175187	Sterimol/B1: 2.55468	Sterimol/B2: 2.56627	Sterimol/B3: 5.77633
Sterimol/B4: 8.33339	Sterimol/L: 15.036

Surface and Volume Properties
Accessible surface: 590.419	Positive charged surface: 323.638	Negative charged surface: 264.167	Volume: 348.5
Hydrophobic surface: 420.687	Hydrophilic surface: 169.732

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.