MMsINC Database Search


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MMsINC code: MMs01320683

Type: Neutral
Formula: C₂₂H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCC(CC1)C)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C22H25FN2O3S/c1-16-10-12-24(13-11-16)22(26)21-14-17-4-2-3-5-18(17)15-25(21)29(27,28)20-8-6-19(23)7-9-20/h2-9,16,21H,10-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.655 kcal/mol

Physical Properties
Molecular Weight: 416.517 g/mol	logS: -4.88114	SlogP: 3.46617	Reactive groups: 0

Topological Properties
Globularity: 0.128585	Sterimol/B1: 2.48813	Sterimol/B2: 2.63411	Sterimol/B3: 5.56927
Sterimol/B4: 9.26521	Sterimol/L: 15.667

Surface and Volume Properties
Accessible surface: 608.995	Positive charged surface: 350.108	Negative charged surface: 258.887	Volume: 376
Hydrophobic surface: 525.453	Hydrophilic surface: 83.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.