MMsINC Database Search


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MMsINC code: MMs03424058

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C20H22N2O2S/c1-3-22(4-2)19-12-10-18(11-13-19)21-25(23,24)20-14-9-16-7-5-6-8-17(16)15-20/h5-15,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9113 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.50643	SlogP: 4.4868	Reactive groups: 0

Topological Properties
Globularity: 0.12723	Sterimol/B1: 3.11043	Sterimol/B2: 5.17305	Sterimol/B3: 5.29144
Sterimol/B4: 5.59849	Sterimol/L: 15.8402

Surface and Volume Properties
Accessible surface: 604.279	Positive charged surface: 352.13	Negative charged surface: 241.288	Volume: 344.75
Hydrophobic surface: 465.483	Hydrophilic surface: 138.796

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.