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MMsINC code: MMs00241865

Type: Neutral
Formula: C₁₉H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N5O2S/c1-13-4-6-14(7-5-13)24-18-16(10-23-24)19(22-12-21-18)27-11-17(25)20-9-15-3-2-8-26-15/h2-8,10,12H,9,11H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9565 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -6.55145	SlogP: 3.39182	Reactive groups: 0

Topological Properties
Globularity: 0.0134545	Sterimol/B1: 3.02093	Sterimol/B2: 3.20229	Sterimol/B3: 3.51327
Sterimol/B4: 5.80732	Sterimol/L: 22.1873

Surface and Volume Properties
Accessible surface: 667.795	Positive charged surface: 399.613	Negative charged surface: 261.93	Volume: 349.375
Hydrophobic surface: 506.936	Hydrophilic surface: 160.859

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.