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MMsINC code: MMs02645511

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H17N3O2S/c1-3-21-15(20)12-7-9-13(10-8-12)18-16(22)19-14-6-4-5-11(2)17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.198 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.54414	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.0243251	Sterimol/B1: 2.52818	Sterimol/B2: 4.15583	Sterimol/B3: 4.21502
Sterimol/B4: 4.54438	Sterimol/L: 19.1716

Surface and Volume Properties
Accessible surface: 575.018	Positive charged surface: 361.226	Negative charged surface: 213.793	Volume: 297.5
Hydrophobic surface: 426.167	Hydrophilic surface: 148.851

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.