MMsINC Database Search


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MMsINC code: MMs00737701

Type: Ionized
Formula: C₁₄H₁₂O₄S₄-2

SMILES:

s1c(SSc2sc(cc2C(=O)[O-])CC)c(cc1CC)C(=O)[O-]

InChI:

InChI=1/C14H14O4S4/c1-3-7-5-9(11(15)16)13(19-7)21-22-14-10(12(17)18)6-8(4-2)20-14/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.131 kcal/mol

Physical Properties
Molecular Weight: 372.51 g/mol	logS: -6.75398	SlogP: 2.46074	Reactive groups: 1

Topological Properties
Globularity: 0.154446	Sterimol/B1: 2.54868	Sterimol/B2: 3.22061	Sterimol/B3: 5.78439
Sterimol/B4: 7.8661	Sterimol/L: 13.1839

Surface and Volume Properties
Accessible surface: 558.238	Positive charged surface: 263.284	Negative charged surface: 294.954	Volume: 306.875
Hydrophobic surface: 351.636	Hydrophilic surface: 206.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00737700
CHEMBRIDGE-ZINC02895823