MMsINC Database Search


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MMsINC code: MMs02237286

Type: Neutral
Formula: C₁₄H₁₀O₆S₂

SMILES:

S(Sc1cc(ccc1)C(O)=O)(=O)(=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H10O6S2/c15-13(16)9-3-1-5-11(7-9)21-22(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.055 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -4.39203	SlogP: 2.564	Reactive groups: 0

Topological Properties
Globularity: 0.115745	Sterimol/B1: 2.097	Sterimol/B2: 4.45006	Sterimol/B3: 5.34314
Sterimol/B4: 6.51794	Sterimol/L: 13.8565

Surface and Volume Properties
Accessible surface: 509.433	Positive charged surface: 233.616	Negative charged surface: 275.817	Volume: 270.625
Hydrophobic surface: 227.592	Hydrophilic surface: 281.841

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02237287
NCID-ZINC01579488