MMsINC Database Search


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MMsINC code: MMs00960958

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

InChI=1/C20H22N2O4S/c1-2-26-17-7-5-16(6-8-17)21-27(24,25)18-9-10-19-15(13-18)11-12-22(19)20(23)14-3-4-14/h5-10,13-14,21H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9638 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.01314	SlogP: 3.18517	Reactive groups: 0

Topological Properties
Globularity: 0.0904505	Sterimol/B1: 2.10856	Sterimol/B2: 4.08344	Sterimol/B3: 4.29801
Sterimol/B4: 10.3312	Sterimol/L: 15.8799

Surface and Volume Properties
Accessible surface: 646.898	Positive charged surface: 409.193	Negative charged surface: 237.706	Volume: 357.375
Hydrophobic surface: 472.28	Hydrophilic surface: 174.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.