MMsINC Database Search


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MMsINC code: MMs00438943

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.347 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -5.06744	SlogP: 3.985	Reactive groups: 0

Topological Properties
Globularity: 0.0204493	Sterimol/B1: 3.292	Sterimol/B2: 3.71729	Sterimol/B3: 3.74524
Sterimol/B4: 6.96203	Sterimol/L: 20.4096

Surface and Volume Properties
Accessible surface: 674.686	Positive charged surface: 383.904	Negative charged surface: 290.782	Volume: 362.625
Hydrophobic surface: 496.531	Hydrophilic surface: 178.155

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.