MMsINC Database Search


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MMsINC code: MMs02251101

Type: Neutral
Formula: C₂₂H₂₆O₆S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(OCCCC)=O)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C22H26O6S/c1-3-5-15-27-21(23)17-7-11-19(12-8-17)29(25,26)20-13-9-18(10-14-20)22(24)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.929 kcal/mol

Physical Properties
Molecular Weight: 418.51 g/mol	logS: -6.20129	SlogP: 4.4332	Reactive groups: 0

Topological Properties
Globularity: 0.052257	Sterimol/B1: 2.13283	Sterimol/B2: 3.37435	Sterimol/B3: 5.72351
Sterimol/B4: 8.91118	Sterimol/L: 23.5201

Surface and Volume Properties
Accessible surface: 753.445	Positive charged surface: 463.016	Negative charged surface: 290.429	Volume: 397.875
Hydrophobic surface: 574.803	Hydrophilic surface: 178.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.