MMsINC Database Search


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MMsINC code: MMs02760354

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1Oc1c2c(CCC2)c(cc1)C)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C22H19F3N2O3S/c1-14-7-12-20(18-5-2-4-17(14)18)30-21-19(6-3-13-26-21)27-31(28,29)16-10-8-15(9-11-16)22(23,24)25/h3,6-13,27H,2,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.796 kcal/mol

Physical Properties
Molecular Weight: 448.465 g/mol	logS: -6.46059	SlogP: 5.80206	Reactive groups: 0

Topological Properties
Globularity: 0.119046	Sterimol/B1: 2.58263	Sterimol/B2: 4.60819	Sterimol/B3: 5.10731
Sterimol/B4: 7.84485	Sterimol/L: 16.4579

Surface and Volume Properties
Accessible surface: 677.695	Positive charged surface: 348.46	Negative charged surface: 329.235	Volume: 374.625
Hydrophobic surface: 493.637	Hydrophilic surface: 184.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.