MMsINC Database Search


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

MMsINC code: MMs01506757

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3S/c1-18-9-11-21(12-10-18)29(27,28)25-15-13-24(14-16-25)23(26)17-20-7-4-6-19-5-2-3-8-22(19)20/h2-12H,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7407 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.69503	SlogP: 3.22379	Reactive groups: 0

Topological Properties
Globularity: 0.0538498	Sterimol/B1: 3.61361	Sterimol/B2: 3.63156	Sterimol/B3: 3.80942
Sterimol/B4: 6.63441	Sterimol/L: 20.1604

Surface and Volume Properties
Accessible surface: 672.192	Positive charged surface: 393.214	Negative charged surface: 269.542	Volume: 384.375
Hydrophobic surface: 596.659	Hydrophilic surface: 75.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.