MMsINC Database Search


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

MMsINC code: MMs01458375

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(C(C(=O)N)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1C)C

InChI:

InChI=1/C19H19N3O2S/c1-11-8-9-16(12(2)10-11)22-18(24)14-6-4-5-7-15(14)21-19(22)25-13(3)17(20)23/h4-10,13H,1-3H3,(H2,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.046 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -6.19732	SlogP: 3.55834	Reactive groups: 0

Topological Properties
Globularity: 0.13582	Sterimol/B1: 3.60266	Sterimol/B2: 4.79159	Sterimol/B3: 6.1568
Sterimol/B4: 7.3813	Sterimol/L: 14.8262

Surface and Volume Properties
Accessible surface: 587.169	Positive charged surface: 342.1	Negative charged surface: 245.068	Volume: 332.125
Hydrophobic surface: 429.325	Hydrophilic surface: 157.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.