MMsINC Database Search


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MMsINC code: MMs00223416

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nc2cc(OC)c(OC)cc2cc1C

InChI:

InChI=1/C22H22N2O3S/c1-14-10-16-11-19(26-2)20(27-3)12-17(16)23-22(14)28-13-21(25)24-9-8-15-6-4-5-7-18(15)24/h4-7,10-12H,8-9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.484 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.64162	SlogP: 4.24179	Reactive groups: 0

Topological Properties
Globularity: 0.0109086	Sterimol/B1: 1.969	Sterimol/B2: 2.39794	Sterimol/B3: 2.51214
Sterimol/B4: 10.8997	Sterimol/L: 17.7258

Surface and Volume Properties
Accessible surface: 641.147	Positive charged surface: 429.891	Negative charged surface: 205.664	Volume: 373.625
Hydrophobic surface: 548.115	Hydrophilic surface: 93.032

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