MMsINC Database Search


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MMsINC code: MMs01629902

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C19H20N2O4S/c1-3-21(4-2)26(23,24)16-11-9-15(10-12-16)20-19(22)18-13-14-7-5-6-8-17(14)25-18/h5-13H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6107 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.5211	SlogP: 3.7156	Reactive groups: 0

Topological Properties
Globularity: 0.0338307	Sterimol/B1: 2.56777	Sterimol/B2: 2.96678	Sterimol/B3: 4.82004
Sterimol/B4: 6.43533	Sterimol/L: 19.6654

Surface and Volume Properties
Accessible surface: 624.077	Positive charged surface: 357.607	Negative charged surface: 260.483	Volume: 342.375
Hydrophobic surface: 477.028	Hydrophilic surface: 147.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.