MMsINC Database Search


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

MMsINC code: MMs02765175

Type: Neutral
Formula: C₂₃H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2)c1cc(C)c(OC)cc1

InChI:

InChI=1/C23H28N2O4S/c1-17-15-21(7-8-22(17)29-2)30(27,28)25-13-10-19(11-14-25)23(26)24-12-9-18-5-3-4-6-20(18)16-24/h3-8,15,19H,9-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7113 kcal/mol

Physical Properties
Molecular Weight: 428.553 g/mol	logS: -3.8365	SlogP: 3.25559	Reactive groups: 0

Topological Properties
Globularity: 0.121479	Sterimol/B1: 2.04106	Sterimol/B2: 4.16782	Sterimol/B3: 6.21166
Sterimol/B4: 7.4619	Sterimol/L: 18.6804

Surface and Volume Properties
Accessible surface: 689.47	Positive charged surface: 460.943	Negative charged surface: 228.528	Volume: 399.375
Hydrophobic surface: 599.64	Hydrophilic surface: 89.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.