MMsINC Database Search


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MMsINC code: MMs01593051

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OCC#N)cc1

InChI:

InChI=1/C20H20N2O5S/c1-22(2)28(24,25)17-8-6-16(7-9-17)18(23)10-4-15-5-11-19(27-13-12-21)20(14-15)26-3/h4-11,14H,13H2,1-3H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.826 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.3552	SlogP: 2.74398	Reactive groups: 1

Topological Properties
Globularity: 0.0237737	Sterimol/B1: 2.69975	Sterimol/B2: 3.97357	Sterimol/B3: 4.55913
Sterimol/B4: 7.09079	Sterimol/L: 20.3295

Surface and Volume Properties
Accessible surface: 685.816	Positive charged surface: 424.836	Negative charged surface: 260.98	Volume: 368.375
Hydrophobic surface: 485.362	Hydrophilic surface: 200.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.