MMsINC Database Search


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

MMsINC code: MMs02805046

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)c1ccncc1)c1cc(C(C)C)c(OC)cc1C

InChI:

InChI=1/C23H24N2O4S/c1-15(2)20-14-22(16(3)13-21(20)29-4)30(27,28)25-19-7-5-17(6-8-19)23(26)18-9-11-24-12-10-18/h5-15,25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.687 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.26315	SlogP: 4.55382	Reactive groups: 0

Topological Properties
Globularity: 0.181155	Sterimol/B1: 2.27055	Sterimol/B2: 4.55475	Sterimol/B3: 4.86833
Sterimol/B4: 8.71464	Sterimol/L: 16.1653

Surface and Volume Properties
Accessible surface: 673.94	Positive charged surface: 448.36	Negative charged surface: 225.581	Volume: 394.75
Hydrophobic surface: 509.507	Hydrophilic surface: 164.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.