MMsINC Database Search


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

MMsINC code: MMs00572924

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NCCOc1c2ncccc2ccc1

InChI:

InChI=1/C20H20N2O3S/c1-24-18-13-15(26-2)8-9-16(18)20(23)22-11-12-25-17-7-3-5-14-6-4-10-21-19(14)17/h3-10,13H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.136 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.03605	SlogP: 3.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0874825	Sterimol/B1: 2.9794	Sterimol/B2: 3.30344	Sterimol/B3: 5.31538
Sterimol/B4: 8.51831	Sterimol/L: 16.4763

Surface and Volume Properties
Accessible surface: 660.132	Positive charged surface: 431.418	Negative charged surface: 223.223	Volume: 347.125
Hydrophobic surface: 557.618	Hydrophilic surface: 102.514

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.