MMsINC Database Search


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MMsINC code: MMs00913787

Type: Neutral
Formula: C₂₂H₁₉NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccccc1C)cccc2

InChI:

InChI=1/C22H19NO2S/c1-16-7-2-5-10-20(16)25-13-12-23-15-18(17-8-3-4-9-19(17)23)22(24)21-11-6-14-26-21/h2-11,14-15H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.739 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.45346	SlogP: 5.58762	Reactive groups: 0

Topological Properties
Globularity: 0.0960532	Sterimol/B1: 2.04393	Sterimol/B2: 5.49931	Sterimol/B3: 6.73341
Sterimol/B4: 7.74866	Sterimol/L: 16.5111

Surface and Volume Properties
Accessible surface: 634.761	Positive charged surface: 327.335	Negative charged surface: 301.921	Volume: 351.5
Hydrophobic surface: 594.494	Hydrophilic surface: 40.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.