MMsINC Database Search


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MMsINC code: MMs01500498

Type: Neutral
Formula: C₂₃H₁₈O₆S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(OCCc2ccc(OC)cc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C23H18O6S/c1-28-17-9-6-15(7-10-17)12-13-29-23(25)16-8-11-19-21(14-16)30(26,27)20-5-3-2-4-18(20)22(19)24/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8484 kcal/mol

Physical Properties
Molecular Weight: 422.457 g/mol	logS: -6.03822	SlogP: 3.47187	Reactive groups: 0

Topological Properties
Globularity: 0.0251744	Sterimol/B1: 2.63132	Sterimol/B2: 3.36515	Sterimol/B3: 4.81399
Sterimol/B4: 5.50181	Sterimol/L: 23.0136

Surface and Volume Properties
Accessible surface: 686.499	Positive charged surface: 376.967	Negative charged surface: 309.532	Volume: 373.625
Hydrophobic surface: 540.755	Hydrophilic surface: 145.744

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

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Ions/Tautomers related molecules: no related molecules available.