MMsINC Database Search


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

MMsINC code: MMs00379609

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C21H20N2O3S/c1-2-15-10-16-5-3-4-6-17(16)23-21(15)27-12-20(24)22-11-14-7-8-18-19(9-14)26-13-25-18/h3-10H,2,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9586 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.87734	SlogP: 4.20077	Reactive groups: 0

Topological Properties
Globularity: 0.0341255	Sterimol/B1: 2.53601	Sterimol/B2: 3.52451	Sterimol/B3: 4.01935
Sterimol/B4: 9.61181	Sterimol/L: 19.078

Surface and Volume Properties
Accessible surface: 666.06	Positive charged surface: 419.642	Negative charged surface: 240.741	Volume: 356.375
Hydrophobic surface: 498.43	Hydrophilic surface: 167.63

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.