MMsINC Database Search


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

MMsINC code: MMs00976382

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)NCc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H22N2O4S/c1-15(23)22-11-9-17-13-18(7-8-19(17)22)27(25,26)12-10-20(24)21-14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5755 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.63529	SlogP: 2.34217	Reactive groups: 0

Topological Properties
Globularity: 0.0358292	Sterimol/B1: 2.40232	Sterimol/B2: 3.21686	Sterimol/B3: 4.93245
Sterimol/B4: 5.6919	Sterimol/L: 21.9867

Surface and Volume Properties
Accessible surface: 669.536	Positive charged surface: 399.595	Negative charged surface: 269.941	Volume: 359.625
Hydrophobic surface: 525.552	Hydrophilic surface: 143.984

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.