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NCID-ZINC05618623

MMsINC code: MMs02480976

Type: Ionized
Formula: C₂₂H₂₈O₈S₂-2

SMILES:

S(=O)(=O)([O-])c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1

InChI:

InChI=1/C22H30O8S2/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.26 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 484.59 g/mol	logS: -6.39112	SlogP: 4.0734	Reactive groups: 0

Topological Properties
Globularity: 0.00610349	Sterimol/B1: 2.53206	Sterimol/B2: 2.55906	Sterimol/B3: 3.25599
Sterimol/B4: 5.57766	Sterimol/L: 29.855

Surface and Volume Properties
Accessible surface: 833.272	Positive charged surface: 445.469	Negative charged surface: 387.803	Volume: 431.375
Hydrophobic surface: 594.639	Hydrophilic surface: 238.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 6	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: 0

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Parent related molecule:

MMs02480975
NCID-ZINC05618623