MMsINC Database Search


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MMsINC code: MMs03174107

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H20N2O5S/c1-13(22)15-6-4-8-17(10-15)20-19(24)12-21(27(3,25)26)18-9-5-7-16(11-18)14(2)23/h4-11H,12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.446 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.91941	SlogP: 2.4965	Reactive groups: 0

Topological Properties
Globularity: 0.13896	Sterimol/B1: 2.77377	Sterimol/B2: 5.41749	Sterimol/B3: 5.6674
Sterimol/B4: 6.35689	Sterimol/L: 17.5638

Surface and Volume Properties
Accessible surface: 630.138	Positive charged surface: 333.403	Negative charged surface: 296.735	Volume: 350.875
Hydrophobic surface: 448.551	Hydrophilic surface: 181.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.