MMsINC Database Search


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MMsINC code: MMs01142608

Type: Neutral
Formula: C₂₂H₂₂FNO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1c(cc(cc1C)C)C)CC2)c1ccc(F)cc1

InChI:

InChI=1/C22H22FNO2S2/c1-14-12-15(2)22(16(3)13-14)28(25,26)24-10-8-20-19(9-11-27-20)21(24)17-4-6-18(23)7-5-17/h4-7,9,11-13,21H,8,10H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.326 kcal/mol

Physical Properties
Molecular Weight: 415.553 g/mol	logS: -5.91462	SlogP: 5.24433	Reactive groups: 0

Topological Properties
Globularity: 0.235294	Sterimol/B1: 3.98215	Sterimol/B2: 4.90022	Sterimol/B3: 5.41629
Sterimol/B4: 5.54403	Sterimol/L: 16.3192

Surface and Volume Properties
Accessible surface: 607.02	Positive charged surface: 316.519	Negative charged surface: 290.501	Volume: 373.25
Hydrophobic surface: 568.712	Hydrophilic surface: 38.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.