MMsINC Database Search


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

MMsINC code: MMs01348301

Type: Neutral
Formula: C₂₅H₂₂O₅S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(Oc2cc(ccc2C(C)(C)C)C)=O)C(=O)c2c1cccc
2

InChI:

InChI=1/C25H22O5S/c1-15-9-12-19(25(2,3)4)20(13-15)30-24(27)16-10-11-18-22(14-16)31(28,29)21-8-6-5-7-17(21)23(18)26/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.726 kcal/mol

Physical Properties
Molecular Weight: 434.512 g/mol	logS: -8.07085	SlogP: 4.88892	Reactive groups: 0

Topological Properties
Globularity: 0.0686129	Sterimol/B1: 2.10317	Sterimol/B2: 3.16535	Sterimol/B3: 5.20917
Sterimol/B4: 8.76039	Sterimol/L: 18.6462

Surface and Volume Properties
Accessible surface: 671.695	Positive charged surface: 344.25	Negative charged surface: 327.445	Volume: 398.875
Hydrophobic surface: 509.893	Hydrophilic surface: 161.802

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.