MMsINC Database Search


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

MMsINC code: MMs03038484

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3ccccc3C)c2C=O)cc1

InChI:

InChI=1/C20H22N2O3S/c1-4-22(5-2)26(24,25)15-10-11-19-17(12-15)18(13-23)20(21-19)16-9-7-6-8-14(16)3/h6-13,21H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6357 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.11797	SlogP: 3.98632	Reactive groups: 1

Topological Properties
Globularity: 0.0632248	Sterimol/B1: 2.55963	Sterimol/B2: 3.24018	Sterimol/B3: 4.71094
Sterimol/B4: 6.97818	Sterimol/L: 17.8956

Surface and Volume Properties
Accessible surface: 607.536	Positive charged surface: 353.115	Negative charged surface: 250.447	Volume: 351.75
Hydrophobic surface: 450.403	Hydrophilic surface: 157.133

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.