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MMsINC code: MMs00631640

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)Nc1ncccc1

InChI:

InChI=1/C15H15N3O2S/c1-20-14(19)10-11-5-7-12(8-6-11)17-15(21)18-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.505 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -3.96501	SlogP: 2.60597	Reactive groups: 1

Topological Properties
Globularity: 0.0336601	Sterimol/B1: 2.43444	Sterimol/B2: 3.96655	Sterimol/B3: 4.3344
Sterimol/B4: 4.55321	Sterimol/L: 19.0144

Surface and Volume Properties
Accessible surface: 547.001	Positive charged surface: 371.586	Negative charged surface: 175.416	Volume: 279.375
Hydrophobic surface: 412.604	Hydrophilic surface: 134.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.