MMsINC Database Search


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

MMsINC code: MMs01037310

Type: Neutral
Formula: C₂₃H₁₈O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1ccc(cc1)CC)c2)-c1ccccc1

InChI:

InChI=1/C23H18O5S/c1-2-15-8-10-17(11-9-15)26-14-21(24)27-18-12-19(16-6-4-3-5-7-16)22-20(13-18)29-23(25)28-22/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.72 kcal/mol

Physical Properties
Molecular Weight: 406.458 g/mol	logS: -8.37967	SlogP: 5.50487	Reactive groups: 0

Topological Properties
Globularity: 0.0396671	Sterimol/B1: 3.46224	Sterimol/B2: 3.68701	Sterimol/B3: 3.76517
Sterimol/B4: 7.95889	Sterimol/L: 19.7823

Surface and Volume Properties
Accessible surface: 696.999	Positive charged surface: 369.043	Negative charged surface: 322.678	Volume: 374.125
Hydrophobic surface: 512.75	Hydrophilic surface: 184.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.