MMsINC Database Search


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MMsINC code: MMs01444180

Type: Neutral
Formula: C₂₁H₁₆F₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H16F4N2O3S/c22-17-8-4-14(5-9-17)13-26-20(28)15-6-10-19(11-7-15)31(29,30)27-18-3-1-2-16(12-18)21(23,24)25/h1-12,27H,13H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7089 kcal/mol

Physical Properties
Molecular Weight: 452.428 g/mol	logS: -6.31228	SlogP: 5.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0972237	Sterimol/B1: 3.33975	Sterimol/B2: 5.14264	Sterimol/B3: 5.49231
Sterimol/B4: 5.49769	Sterimol/L: 17.3778

Surface and Volume Properties
Accessible surface: 678.368	Positive charged surface: 292.742	Negative charged surface: 385.625	Volume: 367.5
Hydrophobic surface: 446.193	Hydrophilic surface: 232.175

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.