MMsINC Database Search


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MMsINC code: MMs01378882

Type: Neutral
Formula: C₂₂H₂₆FN₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2
)CC1

InChI:

InChI=1/C22H26FN3O5S2/c23-19-7-9-20(10-8-19)32(28,29)26-15-13-24(14-16-26)22(27)18-5-4-6-21(17-18)33(30,31)25-11-2-1-3-12-25/h4-10,17H,1-3,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.938 kcal/mol

Physical Properties
Molecular Weight: 495.596 g/mol	logS: -4.24445	SlogP: 2.147	Reactive groups: 0

Topological Properties
Globularity: 0.085215	Sterimol/B1: 2.31992	Sterimol/B2: 2.78901	Sterimol/B3: 6.27777
Sterimol/B4: 8.01975	Sterimol/L: 19.6677

Surface and Volume Properties
Accessible surface: 727.835	Positive charged surface: 432.018	Negative charged surface: 295.818	Volume: 424.25
Hydrophobic surface: 587.937	Hydrophilic surface: 139.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.