MMsINC Database Search


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MMsINC code: MMs03561928

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1OC)C(=O)NCc1occc1

InChI:

InChI=1/C19H19N3O5S/c1-26-17-7-6-15(19(23)21-13-16-5-3-9-27-16)10-18(17)28(24,25)22-12-14-4-2-8-20-11-14/h2-11,22H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4942 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -3.4486	SlogP: 2.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0921341	Sterimol/B1: 2.23401	Sterimol/B2: 3.6654	Sterimol/B3: 5.70282
Sterimol/B4: 7.00035	Sterimol/L: 19.9312

Surface and Volume Properties
Accessible surface: 665.404	Positive charged surface: 390.777	Negative charged surface: 274.627	Volume: 356.375
Hydrophobic surface: 503.986	Hydrophilic surface: 161.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.