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MMsINC code: MMs00158131

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C19H19N5O2S/c1-3-12-24-18(14-8-10-20-11-9-14)22-23-19(24)27-13-17(25)21-15-6-4-5-7-16(15)26-2/h3-11H,1,12-13H2,2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.219 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -5.47109	SlogP: 3.5319	Reactive groups: 0

Topological Properties
Globularity: 0.0286999	Sterimol/B1: 2.46926	Sterimol/B2: 2.78609	Sterimol/B3: 4.46996
Sterimol/B4: 6.96359	Sterimol/L: 19.478

Surface and Volume Properties
Accessible surface: 649.944	Positive charged surface: 429.815	Negative charged surface: 220.129	Volume: 356.375
Hydrophobic surface: 473.681	Hydrophilic surface: 176.263

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.