MMsINC Database Search


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MMsINC code: MMs01509222

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccc(F)c(F)c1F)C

InChI:

InChI=1/C19H15F3N2O3S/c1-28-9-8-14(17(25)23-13-7-6-12(20)15(21)16(13)22)24-18(26)10-4-2-3-5-11(10)19(24)27/h2-7,14H,8-9H2,1H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2599 kcal/mol

Physical Properties
Molecular Weight: 408.4 g/mol	logS: -6.00975	SlogP: 3.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0776134	Sterimol/B1: 2.37875	Sterimol/B2: 3.68584	Sterimol/B3: 4.55545
Sterimol/B4: 10.2505	Sterimol/L: 15.8224

Surface and Volume Properties
Accessible surface: 625.125	Positive charged surface: 296.807	Negative charged surface: 328.318	Volume: 337.875
Hydrophobic surface: 504.404	Hydrophilic surface: 120.721

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.