MMsINC Database Search


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MMsINC code: MMs00731688

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O2S/c25-22(16-27-21-10-5-17-3-1-2-4-18(17)15-21)23-19-6-8-20(9-7-19)24-11-13-26-14-12-24/h1-10,15H,11-14,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.455 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -6.49948	SlogP: 4.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0138702	Sterimol/B1: 3.17843	Sterimol/B2: 3.30435	Sterimol/B3: 3.83561
Sterimol/B4: 4.3113	Sterimol/L: 22.4129

Surface and Volume Properties
Accessible surface: 664.87	Positive charged surface: 410.799	Negative charged surface: 243	Volume: 363.25
Hydrophobic surface: 561.662	Hydrophilic surface: 103.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.