MMsINC Database Search


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MMsINC code: MMs00861910

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(=O)(=O)(CC)c1nc2c(n1CC(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C19H19N3O5S/c1-3-28(25,26)19-21-15-10-6-7-11-16(15)22(19)12-17(23)20-14-9-5-4-8-13(14)18(24)27-2/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.037 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -5.14639	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.154364	Sterimol/B1: 2.08623	Sterimol/B2: 3.59849	Sterimol/B3: 5.24735
Sterimol/B4: 10.6116	Sterimol/L: 15.8764

Surface and Volume Properties
Accessible surface: 633.016	Positive charged surface: 380.719	Negative charged surface: 252.297	Volume: 355.25
Hydrophobic surface: 486.08	Hydrophilic surface: 146.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.