MMsINC Database Search


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MMsINC code: MMs01648427

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C19H15F3N2O3S/c20-19(21,22)27-17-5-7-18(8-6-17)28(25,26)24-16-3-1-14(2-4-16)13-15-9-11-23-12-10-15/h1-12,24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1176 kcal/mol

Physical Properties
Molecular Weight: 408.4 g/mol	logS: -5.09429	SlogP: 4.79167	Reactive groups: 0

Topological Properties
Globularity: 0.0970851	Sterimol/B1: 2.8997	Sterimol/B2: 4.47288	Sterimol/B3: 5.05154
Sterimol/B4: 6.04047	Sterimol/L: 17.4312

Surface and Volume Properties
Accessible surface: 608.34	Positive charged surface: 314.908	Negative charged surface: 293.432	Volume: 335
Hydrophobic surface: 394.646	Hydrophilic surface: 213.694

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.