MMsINC Database Search


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

MMsINC code: MMs03650192

Type: Neutral
Formula: C₂₂H₂₁N₂O₃S+

SMILES:

S(=O)(=O)([n+]1c2c([nH]c1Cc1ccccc1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C22H20N2O3S/c1-2-27-18-12-14-19(15-13-18)28(25,26)24-21-11-7-6-10-20(21)23-22(24)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3294 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.73349	SlogP: 3.68187	Reactive groups: 0

Topological Properties
Globularity: 0.125478	Sterimol/B1: 2.60043	Sterimol/B2: 3.55229	Sterimol/B3: 6.14438
Sterimol/B4: 8.62681	Sterimol/L: 17.2209

Surface and Volume Properties
Accessible surface: 646.728	Positive charged surface: 373.084	Negative charged surface: 273.644	Volume: 370.375
Hydrophobic surface: 541.504	Hydrophilic surface: 105.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.