MMsINC Database Search


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

MMsINC code: MMs00940371

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(C1CC(Nc2c1cccc2)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O2S/c1-17-12-14-20(15-13-17)28(26,27)25(19-8-4-3-5-9-19)23-16-18(2)24-22-11-7-6-10-21(22)23/h3-15,18,23-24H,16H2,1-2H3/t18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5014 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -5.8384	SlogP: 5.23122	Reactive groups: 0

Topological Properties
Globularity: 0.171327	Sterimol/B1: 3.94794	Sterimol/B2: 4.90549	Sterimol/B3: 4.91324
Sterimol/B4: 7.28333	Sterimol/L: 16.046

Surface and Volume Properties
Accessible surface: 607.443	Positive charged surface: 351.828	Negative charged surface: 255.614	Volume: 376.625
Hydrophobic surface: 518.676	Hydrophilic surface: 88.767

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.