MMsINC Database Search


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MMsINC code: MMs00193469

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1F)c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C21H18F2N2O3S/c1-15-6-10-17(11-7-15)25(29(27,28)18-12-8-16(22)9-13-18)14-21(26)24-20-5-3-2-4-19(20)23/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.487 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -6.18261	SlogP: 4.10722	Reactive groups: 0

Topological Properties
Globularity: 0.113811	Sterimol/B1: 2.07015	Sterimol/B2: 3.71369	Sterimol/B3: 4.57471
Sterimol/B4: 11.6196	Sterimol/L: 16.5729

Surface and Volume Properties
Accessible surface: 646.94	Positive charged surface: 328.661	Negative charged surface: 318.279	Volume: 363
Hydrophobic surface: 570.875	Hydrophilic surface: 76.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.