MMsINC Database Search


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

MMsINC code: MMs00132998

Type: Neutral
Formula: C₁₅H₁₅N₅O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C15H15N5O3S/c1-22-10-3-4-12(23-2)11(5-10)19-13(21)8-24-15-18-7-9(6-16)14(17)20-15/h3-5,7H,8H2,1-2H3,(H,19,21)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4402 kcal/mol

Physical Properties
Molecular Weight: 345.383 g/mol	logS: -4.39114	SlogP: 1.67848	Reactive groups: 0

Topological Properties
Globularity: 0.0109671	Sterimol/B1: 2.39912	Sterimol/B2: 2.56053	Sterimol/B3: 2.97069
Sterimol/B4: 9.01351	Sterimol/L: 18.5629

Surface and Volume Properties
Accessible surface: 610.4	Positive charged surface: 429.512	Negative charged surface: 180.889	Volume: 304.25
Hydrophobic surface: 342.018	Hydrophilic surface: 268.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.