MMsINC Database Search


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MMsINC code: MMs03374647

Type: Neutral
Formula: C₂₂H₂₆O₆S

SMILES:

S(=O)(=O)(C(C(CCC(OC)=O)C(Oc1ccccc1)=O)C(C)C)c1ccccc1

InChI:

InChI=1/C22H26O6S/c1-16(2)21(29(25,26)18-12-8-5-9-13-18)19(14-15-20(23)27-3)22(24)28-17-10-6-4-7-11-17/h4-13,16,19,21H,14-15H2,1-3H3/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.094 kcal/mol

Physical Properties
Molecular Weight: 418.51 g/mol	logS: -4.64516	SlogP: 3.6599	Reactive groups: 1

Topological Properties
Globularity: 0.125512	Sterimol/B1: 2.59827	Sterimol/B2: 5.69941	Sterimol/B3: 6.04263
Sterimol/B4: 7.808	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 662.131	Positive charged surface: 398.816	Negative charged surface: 263.316	Volume: 387
Hydrophobic surface: 536.652	Hydrophilic surface: 125.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.