MMsINC Database Search


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MMsINC code: MMs00931357

Type: Neutral
Formula: C₂₂H₂₆FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccc(cc2)C(C)C)C(=O)COc2ccc(F)cc2)CC1

InChI:

InChI=1/C22H26FNO4S/c1-16(2)18-5-3-17(4-6-18)13-24(20-11-12-29(26,27)15-20)22(25)14-28-21-9-7-19(23)8-10-21/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.89 kcal/mol

Physical Properties
Molecular Weight: 419.517 g/mol	logS: -5.53086	SlogP: 3.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0980493	Sterimol/B1: 3.85333	Sterimol/B2: 4.30194	Sterimol/B3: 4.55369
Sterimol/B4: 8.29498	Sterimol/L: 18.3077

Surface and Volume Properties
Accessible surface: 666.056	Positive charged surface: 367.466	Negative charged surface: 298.59	Volume: 386.375
Hydrophobic surface: 511.919	Hydrophilic surface: 154.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.