MMsINC Database Search


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MMsINC code: MMs02760295

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₄S₂

SMILES:

s1c(C(F)(F)F)c(cc1C(OC)=O)-c1ccc(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C19H15F3N2O4S2/c1-28-18(25)16-9-15(17(29-16)19(20,21)22)13-4-6-14(7-5-13)30(26,27)24-11-12-3-2-8-23-10-12/h2-10,24H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7154 kcal/mol

Physical Properties
Molecular Weight: 456.465 g/mol	logS: -5.55687	SlogP: 4.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0567971	Sterimol/B1: 2.67951	Sterimol/B2: 3.79275	Sterimol/B3: 4.58601
Sterimol/B4: 8.24158	Sterimol/L: 19.6025

Surface and Volume Properties
Accessible surface: 671.358	Positive charged surface: 346.28	Negative charged surface: 325.077	Volume: 363.375
Hydrophobic surface: 441.51	Hydrophilic surface: 229.848

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: 0

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Ions/Tautomers related molecules: no related molecules available.