MMsINC Database Search


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MMsINC code: MMs00904231

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C21H18F2N2O3S/c22-18-7-3-15(4-8-18)13-24-21(26)17-5-1-16(2-6-17)14-25-29(27,28)20-11-9-19(23)10-12-20/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)=37.6443 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -5.49475	SlogP: 3.9061	Reactive groups: 0

Topological Properties
Globularity: 0.0445614	Sterimol/B1: 3.1817	Sterimol/B2: 3.9475	Sterimol/B3: 4.3238
Sterimol/B4: 6.19342	Sterimol/L: 20.8952

Surface and Volume Properties
Accessible surface: 680.271	Positive charged surface: 327.662	Negative charged surface: 352.609	Volume: 364.875
Hydrophobic surface: 550.371	Hydrophilic surface: 129.9

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.