MMsINC Database Search


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MMsINC code: MMs00697732

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1cc(nc1NC(=O)c1cccnc1)-c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H19N3O2S/c1-2-3-11-24-16-8-6-14(7-9-16)17-13-25-19(21-17)22-18(23)15-5-4-10-20-12-15/h4-10,12-13H,2-3,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5893 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.05786	SlogP: 4.6363	Reactive groups: 0

Topological Properties
Globularity: 0.00385192	Sterimol/B1: 2.37551	Sterimol/B2: 2.3769	Sterimol/B3: 3.55863
Sterimol/B4: 5.03424	Sterimol/L: 23.1411

Surface and Volume Properties
Accessible surface: 638.08	Positive charged surface: 401.008	Negative charged surface: 237.072	Volume: 335.75
Hydrophobic surface: 533.665	Hydrophilic surface: 104.415

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.