MMsINC Database Search


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MMsINC code: MMs01038644

Type: Neutral
Formula: C₁₉H₁₉F₂NO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2cc(F)ccc2)C(=O)COc2ccc(F)cc2)CC1

InChI:

InChI=1/C19H19F2NO4S/c20-15-4-6-18(7-5-15)26-12-19(23)22(17-8-9-27(24,25)13-17)11-14-2-1-3-16(21)10-14/h1-7,10,17H,8-9,11-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.951 kcal/mol

Physical Properties
Molecular Weight: 395.426 g/mol	logS: -4.32148	SlogP: 2.8259	Reactive groups: 0

Topological Properties
Globularity: 0.085346	Sterimol/B1: 2.55582	Sterimol/B2: 3.23539	Sterimol/B3: 4.21056
Sterimol/B4: 9.44307	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 599.338	Positive charged surface: 289.206	Negative charged surface: 310.132	Volume: 336.375
Hydrophobic surface: 484.315	Hydrophilic surface: 115.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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.