MMsINC Database Search


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

MMsINC code: MMs00221209

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)C

InChI:

InChI=1/C19H19N3O2S/c1-12-7-8-14-15(9-12)25-18-17(14)19(24)22(11-20-18)10-16(23)21-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5954 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.54721	SlogP: 3.62714	Reactive groups: 0

Topological Properties
Globularity: 0.0741691	Sterimol/B1: 2.47394	Sterimol/B2: 3.8292	Sterimol/B3: 4.1304
Sterimol/B4: 6.83575	Sterimol/L: 17.3062

Surface and Volume Properties
Accessible surface: 602.568	Positive charged surface: 379.99	Negative charged surface: 222.578	Volume: 330
Hydrophobic surface: 477.774	Hydrophilic surface: 124.794

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.