MMsINC Database Search


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MMsINC code: MMs02994189

Type: Neutral
Formula: C₂₀H₂₂F₃NO₆S

SMILES:

S(=O)(=O)(NC(OCc1ccc(OC)cc1)(C(OCC)=O)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C20H22F3NO6S/c1-4-29-18(25)19(20(21,22)23,30-13-15-7-9-16(28-3)10-8-15)24-31(26,27)17-11-5-14(2)6-12-17/h5-12,24H,4,13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.067 kcal/mol

Physical Properties
Molecular Weight: 461.457 g/mol	logS: -5.53203	SlogP: 4.00672	Reactive groups: 1

Topological Properties
Globularity: 0.111495	Sterimol/B1: 2.71047	Sterimol/B2: 3.6759	Sterimol/B3: 6.6836
Sterimol/B4: 6.8156	Sterimol/L: 17.4671

Surface and Volume Properties
Accessible surface: 643.839	Positive charged surface: 362.935	Negative charged surface: 280.904	Volume: 382.875
Hydrophobic surface: 457.818	Hydrophilic surface: 186.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.