MMsINC Database Search


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

MMsINC code: MMs01360751

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cccc2)c(c1)C(=O)c1nccn1C

InChI:

InChI=1/C23H20N4O2S/c1-27-12-11-24-23(27)22(29)18-13-21(26-19-10-6-5-9-17(18)19)30-15-20(28)25-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4194 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -5.64941	SlogP: 4.2334	Reactive groups: 0

Topological Properties
Globularity: 0.019392	Sterimol/B1: 3.53645	Sterimol/B2: 3.7512	Sterimol/B3: 5.0604
Sterimol/B4: 7.78712	Sterimol/L: 21.2997

Surface and Volume Properties
Accessible surface: 713.008	Positive charged surface: 451.745	Negative charged surface: 255.724	Volume: 390.25
Hydrophobic surface: 566.237	Hydrophilic surface: 146.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.