MMsINC Database Search


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MMsINC code: MMs01265829

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1ccc(cc1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C21H18F2N2O3S/c22-17-9-5-15(6-10-17)13-14-24-21(26)16-7-11-18(12-8-16)29(27,28)25-20-4-2-1-3-19(20)23/h1-12,25H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0655 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -5.61218	SlogP: 3.73807	Reactive groups: 0

Topological Properties
Globularity: 0.0573115	Sterimol/B1: 2.65337	Sterimol/B2: 3.33767	Sterimol/B3: 5.16889
Sterimol/B4: 7.44059	Sterimol/L: 18.4857

Surface and Volume Properties
Accessible surface: 665.425	Positive charged surface: 329.593	Negative charged surface: 335.832	Volume: 362
Hydrophobic surface: 542.857	Hydrophilic surface: 122.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.