MMsINC Database Search


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MMsINC code: MMs00175156

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H19N3O4S2/c1-13-3-8-17(14(2)11-13)26-12-18(23)21-15-4-6-16(7-5-15)28(24,25)22-19-20-9-10-27-19/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.569 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -5.19929	SlogP: 3.57824	Reactive groups: 0

Topological Properties
Globularity: 0.0213514	Sterimol/B1: 3.32114	Sterimol/B2: 3.77323	Sterimol/B3: 3.90668
Sterimol/B4: 6.30359	Sterimol/L: 20.6133

Surface and Volume Properties
Accessible surface: 684.384	Positive charged surface: 388.047	Negative charged surface: 296.337	Volume: 360.25
Hydrophobic surface: 520.632	Hydrophilic surface: 163.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.