MMsINC Database Search


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MMsINC code: MMs01037304

Type: Neutral
Formula: C₂₃H₁₈O₅S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1cc(C)c(cc1)C)c2)-c1ccccc1

InChI:

InChI=1/C23H18O5S/c1-14-8-9-17(10-15(14)2)26-13-21(24)27-18-11-19(16-6-4-3-5-7-16)22-20(12-18)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)=127.765 kcal/mol

Physical Properties
Molecular Weight: 406.458 g/mol	logS: -8.33837	SlogP: 5.55934	Reactive groups: 0

Topological Properties
Globularity: 0.0551495	Sterimol/B1: 3.25902	Sterimol/B2: 4.26459	Sterimol/B3: 4.88326
Sterimol/B4: 7.26673	Sterimol/L: 19.0815

Surface and Volume Properties
Accessible surface: 687.444	Positive charged surface: 356.21	Negative charged surface: 326.832	Volume: 372.875
Hydrophobic surface: 528.472	Hydrophilic surface: 158.972

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.