MMsINC Database Search


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MMsINC code: MMs00205125

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H19N3O3S/c1-26(24,25)22(14-19(23)21-13-16-9-4-5-12-20-16)18-11-6-8-15-7-2-3-10-17(15)18/h2-12H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7846 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.01157	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.112542	Sterimol/B1: 2.51252	Sterimol/B2: 4.06461	Sterimol/B3: 4.4149
Sterimol/B4: 8.15889	Sterimol/L: 16.943

Surface and Volume Properties
Accessible surface: 610.304	Positive charged surface: 350.257	Negative charged surface: 251.339	Volume: 338.375
Hydrophobic surface: 502.931	Hydrophilic surface: 107.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.