MMsINC Database Search


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

MMsINC code: MMs01236310

Type: Neutral
Formula: C₂₅H₂₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C25H23NO4S/c1-16(2)17-7-11-20(12-8-17)31(29,30)26-19-10-14-23(27)22(15-19)25-21-6-4-3-5-18(21)9-13-24(25)28/h3-16,26-28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2335 kcal/mol

Physical Properties
Molecular Weight: 433.528 g/mol	logS: -8.13144	SlogP: 5.8422	Reactive groups: 0

Topological Properties
Globularity: 0.137743	Sterimol/B1: 3.90285	Sterimol/B2: 4.83799	Sterimol/B3: 4.91635
Sterimol/B4: 7.70358	Sterimol/L: 15.7264

Surface and Volume Properties
Accessible surface: 651.004	Positive charged surface: 361.624	Negative charged surface: 279.843	Volume: 404.625
Hydrophobic surface: 460.758	Hydrophilic surface: 190.246

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.