MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01314711

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)C=1NC(=O)C=CN=1

InChI:

InChI=1/C15H13N3O2S/c1-9-14(10-4-2-3-5-11(10)17-9)12(19)8-21-15-16-7-6-13(20)18-15/h2-7,17H,8H2,1H3,(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2741 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.41698	SlogP: 2.39172	Reactive groups: 0

Topological Properties
Globularity: 0.085863	Sterimol/B1: 2.25185	Sterimol/B2: 4.15676	Sterimol/B3: 4.28219
Sterimol/B4: 8.24409	Sterimol/L: 15.8145

Surface and Volume Properties
Accessible surface: 530.85	Positive charged surface: 294.443	Negative charged surface: 231.994	Volume: 271.5
Hydrophobic surface: 350.065	Hydrophilic surface: 180.785

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.