MMsINC Database Search


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

MMsINC code: MMs01031260

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1cc(ccc1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-17-11-13-21(14-12-17)27(25,26)23-16-22(19-8-4-3-5-9-19)24-20-10-6-7-18(2)15-20/h3-15,22-24H,16H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5099 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.5294	SlogP: 4.53064	Reactive groups: 0

Topological Properties
Globularity: 0.150972	Sterimol/B1: 2.85253	Sterimol/B2: 5.15959	Sterimol/B3: 6.89494
Sterimol/B4: 7.45772	Sterimol/L: 16.8931

Surface and Volume Properties
Accessible surface: 676.04	Positive charged surface: 370.111	Negative charged surface: 305.929	Volume: 373.75
Hydrophobic surface: 594.221	Hydrophilic surface: 81.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.