MMsINC Database Search


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

MMsINC code: MMs01994453

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CCC(CC1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.954 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.60867	SlogP: 4.61232	Reactive groups: 0

Topological Properties
Globularity: 0.203876	Sterimol/B1: 2.88279	Sterimol/B2: 5.45405	Sterimol/B3: 5.67304
Sterimol/B4: 6.79523	Sterimol/L: 13.4653

Surface and Volume Properties
Accessible surface: 575.242	Positive charged surface: 349.409	Negative charged surface: 222.643	Volume: 360.375
Hydrophobic surface: 475.929	Hydrophilic surface: 99.313

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.