MMsINC Database Search


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

MMsINC code: MMs00222678

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)Nc1nc2c(n1CCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H19N3O2S/c1-15-8-10-16(11-9-15)26-13-12-24-18-6-3-2-5-17(18)22-21(24)23-20(25)19-7-4-14-27-19/h2-11,14H,12-13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.285 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.39563	SlogP: 5.00392	Reactive groups: 0

Topological Properties
Globularity: 0.0882876	Sterimol/B1: 2.55787	Sterimol/B2: 5.32364	Sterimol/B3: 6.77374
Sterimol/B4: 8.55891	Sterimol/L: 15.6579

Surface and Volume Properties
Accessible surface: 670.588	Positive charged surface: 354.642	Negative charged surface: 315.946	Volume: 357.625
Hydrophobic surface: 599.764	Hydrophilic surface: 70.824

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.