MMsINC Database Search


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

MMsINC code: MMs02966273

Type: Neutral
Formula: C₂₄H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C24H21NO5S/c1-2-30-18-9-11-19(12-10-18)31(28,29)25-17-8-14-22(26)21(15-17)24-20-6-4-3-5-16(20)7-13-23(24)27/h3-15,25-27H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2277 kcal/mol

Physical Properties
Molecular Weight: 435.5 g/mol	logS: -7.00467	SlogP: 5.1175	Reactive groups: 0

Topological Properties
Globularity: 0.148289	Sterimol/B1: 3.32664	Sterimol/B2: 4.23821	Sterimol/B3: 4.77095
Sterimol/B4: 9.56143	Sterimol/L: 15.7453

Surface and Volume Properties
Accessible surface: 664.537	Positive charged surface: 369.164	Negative charged surface: 286.563	Volume: 394.625
Hydrophobic surface: 475.158	Hydrophilic surface: 189.379

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.