MMsINC Database Search


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MMsINC code: MMs02771900

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(\N=C(/n1c2c(nc1C)cccc2)\c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H18FN3O2S/c1-15-7-13-19(14-8-15)29(27,28)25-22(17-9-11-18(23)12-10-17)26-16(2)24-20-5-3-4-6-21(20)26/h3-14H,1-2H3/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0801 kcal/mol

Physical Properties
Molecular Weight: 407.469 g/mol	logS: -6.75671	SlogP: 4.47604	Reactive groups: 0

Topological Properties
Globularity: 0.184309	Sterimol/B1: 4.17554	Sterimol/B2: 5.84018	Sterimol/B3: 6.18319
Sterimol/B4: 6.77172	Sterimol/L: 15.3103

Surface and Volume Properties
Accessible surface: 648.739	Positive charged surface: 333.056	Negative charged surface: 315.682	Volume: 368.625
Hydrophobic surface: 598.228	Hydrophilic surface: 50.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.