MMsINC Database Search


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

MMsINC code: MMs01191352

Type: Neutral
Formula: C₂₂H₁₉N₅O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)N)c1nnc(n1-c1ccccc1OC)-c1ccncc1

InChI:

InChI=1/C22H19N5O2S/c1-29-19-5-3-2-4-18(19)27-21(17-10-12-24-13-11-17)25-26-22(27)30-14-15-6-8-16(9-7-15)20(23)28/h2-13H,14H2,1H3,(H2,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.508 kcal/mol

Physical Properties
Molecular Weight: 417.493 g/mol	logS: -6.82231	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.102735	Sterimol/B1: 2.50576	Sterimol/B2: 3.21228	Sterimol/B3: 7.36817
Sterimol/B4: 7.46575	Sterimol/L: 19.111

Surface and Volume Properties
Accessible surface: 690.089	Positive charged surface: 440.809	Negative charged surface: 249.281	Volume: 385.625
Hydrophobic surface: 500.172	Hydrophilic surface: 189.917

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.