MMsINC Database Search


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MMsINC code: MMs02760587

Type: Neutral
Formula: C₂₁H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20F2N2O3S/c1-14(2)16-5-7-19(8-6-16)29(26,27)25-21-20(4-3-9-24-21)28-13-15-10-17(22)12-18(23)11-15/h3-12,14H,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2159 kcal/mol

Physical Properties
Molecular Weight: 418.464 g/mol	logS: -6.01244	SlogP: 5.1294	Reactive groups: 0

Topological Properties
Globularity: 0.105248	Sterimol/B1: 4.14216	Sterimol/B2: 4.2123	Sterimol/B3: 5.43098
Sterimol/B4: 6.4617	Sterimol/L: 18.4599

Surface and Volume Properties
Accessible surface: 672.842	Positive charged surface: 366.69	Negative charged surface: 306.152	Volume: 367.25
Hydrophobic surface: 539.725	Hydrophilic surface: 133.117

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

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Ions/Tautomers related molecules: no related molecules available.