MMsINC Database Search


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MMsINC code: MMs01037305

Type: Neutral
Formula: C₂₃H₁₈O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1cccc(C)c1C)c2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.817 kcal/mol

Physical Properties
Molecular Weight: 406.458 g/mol	logS: -8.02492	SlogP: 5.55934	Reactive groups: 0

Topological Properties
Globularity: 0.0759652	Sterimol/B1: 2.79902	Sterimol/B2: 5.17295	Sterimol/B3: 5.47247
Sterimol/B4: 6.28144	Sterimol/L: 18.5643

Surface and Volume Properties
Accessible surface: 686.258	Positive charged surface: 356.76	Negative charged surface: 324.926	Volume: 371.5
Hydrophobic surface: 532.486	Hydrophilic surface: 153.772

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

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Ions/Tautomers related molecules: no related molecules available.