MMsINC Database Search


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MMsINC code: MMs02385202

Type: Neutral
Formula: C₁₄H₈O₁₄S₂

SMILES:

S(O)(=O)(=O)c1c(O)c(O)c2c(c1O)C(=O)c1c(c(O)c(S(O)(=O)=O)c(O)
c1O)C2=O

InChI:

InChI=1/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.125 kcal/mol

Physical Properties
Molecular Weight: 464.336 g/mol	logS: -1.81344	SlogP: -1.9424	Reactive groups: 0

Topological Properties
Globularity: 0.0227265	Sterimol/B1: 2.54254	Sterimol/B2: 3.31384	Sterimol/B3: 4.01153
Sterimol/B4: 5.83551	Sterimol/L: 16.2953

Surface and Volume Properties
Accessible surface: 552.245	Positive charged surface: 290.535	Negative charged surface: 261.71	Volume: 303.125
Hydrophobic surface: 73.5403	Hydrophilic surface: 478.7047

Pharmacophoric Properties
Hydrogen bond donors: 12	Hydrogen bond acceptors: 14	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02385203
NCID-ZINC04404482