MMsINC Database Search


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MMsINC code: MMs01358307

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

s1cccc1CC(=O)Nc1ccc(Oc2ccc(cc2)C(CC)(C)C)cc1

InChI:

InChI=1/C23H25NO2S/c1-4-23(2,3)17-7-11-19(12-8-17)26-20-13-9-18(10-14-20)24-22(25)16-21-6-5-15-27-21/h5-15H,4,16H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.159 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -7.54052	SlogP: 6.40917	Reactive groups: 0

Topological Properties
Globularity: 0.0461923	Sterimol/B1: 3.73099	Sterimol/B2: 3.88055	Sterimol/B3: 4.0239
Sterimol/B4: 5.86054	Sterimol/L: 21.2167

Surface and Volume Properties
Accessible surface: 684.612	Positive charged surface: 395.019	Negative charged surface: 289.593	Volume: 379.875
Hydrophobic surface: 590.115	Hydrophilic surface: 94.497

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

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Ions/Tautomers related molecules: no related molecules available.