MMsINC Database Search


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

MMsINC code: MMs00786175

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1cccc1C1CC(=O)C2=C(Nc3c(NC2c2ccncc2)cccc3)C1

InChI:

InChI=1/C22H19N3OS/c26-19-13-15(20-6-3-11-27-20)12-18-21(19)22(14-7-9-23-10-8-14)25-17-5-2-1-4-16(17)24-18/h1-11,15,22,24-25H,12-13H2/t15-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.002 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -3.97199	SlogP: 5.2181	Reactive groups: 1

Topological Properties
Globularity: 0.122412	Sterimol/B1: 3.0378	Sterimol/B2: 4.16985	Sterimol/B3: 4.20697
Sterimol/B4: 8.39115	Sterimol/L: 15.6614

Surface and Volume Properties
Accessible surface: 591.117	Positive charged surface: 379.225	Negative charged surface: 211.892	Volume: 349
Hydrophobic surface: 508.528	Hydrophilic surface: 82.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.