MMsINC Database Search


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MMsINC code: MMs02781042

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(F)(F)F)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H21F3N2O4S/c1-4-28-17-10-8-16(9-11-17)24(29(3,26)27)13(2)18(25)23-15-7-5-6-14(12-15)19(20,21)22/h5-13H,4H2,1-3H3,(H,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.006 kcal/mol

Physical Properties
Molecular Weight: 430.447 g/mol	logS: -5.05622	SlogP: 4.2088	Reactive groups: 0

Topological Properties
Globularity: 0.114912	Sterimol/B1: 2.27006	Sterimol/B2: 3.4544	Sterimol/B3: 4.65749
Sterimol/B4: 10.6707	Sterimol/L: 17.0968

Surface and Volume Properties
Accessible surface: 661.116	Positive charged surface: 333.939	Negative charged surface: 327.177	Volume: 365.625
Hydrophobic surface: 431.219	Hydrophilic surface: 229.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.