MMsINC Database Search


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MMsINC code: MMs00379669

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(cc1CC)cccc2C

InChI:

InChI=1/C22H24N2O2S/c1-5-16-12-17-8-6-7-15(3)21(17)24-22(16)27-13-20(25)23-18-11-14(2)9-10-19(18)26-4/h6-12H,5,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.72 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -6.66297	SlogP: 5.15341	Reactive groups: 0

Topological Properties
Globularity: 0.0395599	Sterimol/B1: 2.07676	Sterimol/B2: 2.55766	Sterimol/B3: 5.30827
Sterimol/B4: 9.26324	Sterimol/L: 17.9695

Surface and Volume Properties
Accessible surface: 684.659	Positive charged surface: 446.893	Negative charged surface: 231.798	Volume: 377.375
Hydrophobic surface: 578.618	Hydrophilic surface: 106.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.