MMsINC Database Search


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

MMsINC code: MMs00976228

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C22H26N2O3S/c1-16-5-7-17(8-6-16)11-13-23-28(26,27)20-9-10-21-19(15-20)12-14-24(21)22(25)18-3-2-4-18/h5-10,15,18,23H,2-4,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3931 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -4.6302	SlogP: 3.20516	Reactive groups: 0

Topological Properties
Globularity: 0.0832716	Sterimol/B1: 2.27507	Sterimol/B2: 4.13805	Sterimol/B3: 4.52092
Sterimol/B4: 10.386	Sterimol/L: 18.0797

Surface and Volume Properties
Accessible surface: 687.798	Positive charged surface: 310.76	Negative charged surface: 222.035	Volume: 382.25
Hydrophobic surface: 584.875	Hydrophilic surface: 102.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.