MMsINC Database Search


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MMsINC code: MMs03742564

Type: Neutral
Formula: C₂₁H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(\N=C/1\C=CC=C\C\1=C(/O)\N1CCc2c1cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H17FN2O3S/c22-16-9-11-17(12-10-16)28(26,27)23-19-7-3-2-6-18(19)21(25)24-14-13-15-5-1-4-8-20(15)24/h1-12,25H,13-14H2/b21-18-,23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=376.454 kcal/mol

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -5.67014	SlogP: 3.91367	Reactive groups: 0

Topological Properties
Globularity: 0.230996	Sterimol/B1: 2.38321	Sterimol/B2: 4.7702	Sterimol/B3: 6.28399
Sterimol/B4: 7.00656	Sterimol/L: 15.2421

Surface and Volume Properties
Accessible surface: 596.953	Positive charged surface: 334.319	Negative charged surface: 262.634	Volume: 344.625
Hydrophobic surface: 524.585	Hydrophilic surface: 72.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.