MMsINC Database Search


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

MMsINC code: MMs02510703

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

Sc1nc(cc(n1)\C=C\c1ccccc1)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C21H19N3OS/c1-2-15-9-6-10-17(13-15)22-20(25)19-14-18(23-21(26)24-19)12-11-16-7-4-3-5-8-16/h3-14H,2H2,1H3,(H,22,25)(H,23,24,26)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.188 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -7.41971	SlogP: 4.75037	Reactive groups: 0

Topological Properties
Globularity: 0.0100682	Sterimol/B1: 2.85911	Sterimol/B2: 3.37512	Sterimol/B3: 5.54647
Sterimol/B4: 5.66986	Sterimol/L: 21.4623

Surface and Volume Properties
Accessible surface: 668.939	Positive charged surface: 365.612	Negative charged surface: 303.327	Volume: 353.625
Hydrophobic surface: 507.67	Hydrophilic surface: 161.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.