MMsINC Database Search


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MMsINC code: MMs01433974

Type: Neutral
Formula: C₂₀H₁₈F₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc
ccc1

InChI:

InChI=1/C20H18F6N2O4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32-13-18(29)27-6-8-28(9-7-27)33(30,31)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.63 kcal/mol

Physical Properties
Molecular Weight: 496.428 g/mol	logS: -5.47168	SlogP: 4.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0644849	Sterimol/B1: 2.26514	Sterimol/B2: 3.53364	Sterimol/B3: 6.06091
Sterimol/B4: 6.59103	Sterimol/L: 19.2996

Surface and Volume Properties
Accessible surface: 695.226	Positive charged surface: 290.445	Negative charged surface: 404.782	Volume: 382.125
Hydrophobic surface: 393.209	Hydrophilic surface: 302.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.