MMsINC Database Search


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MMsINC code: MMs02589577

Type: Neutral
Formula: C₂₂H₁₆O₅S

SMILES:

S(Oc1cc(cc(c1)C)C)(=O)(=O)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H16O5S/c1-13-9-14(2)11-15(10-13)27-28(25,26)16-7-8-19-20(12-16)22(24)18-6-4-3-5-17(18)21(19)23/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.884 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -6.93017	SlogP: 3.84654	Reactive groups: 0

Topological Properties
Globularity: 0.084303	Sterimol/B1: 2.52325	Sterimol/B2: 2.70873	Sterimol/B3: 5.62967
Sterimol/B4: 8.07525	Sterimol/L: 16.4409

Surface and Volume Properties
Accessible surface: 588.591	Positive charged surface: 287.964	Negative charged surface: 300.627	Volume: 345.875
Hydrophobic surface: 458.531	Hydrophilic surface: 130.06

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.