MMsINC Database Search


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MMsINC code: MMs00006640

Type: Neutral
Formula: C₁₄H₁₀O₄S₂

SMILES:

S(Sc1ccccc1C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(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)=85.1434 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -5.27274	SlogP: 3.8824	Reactive groups: 1

Topological Properties
Globularity: 0.140812	Sterimol/B1: 2.27323	Sterimol/B2: 2.64018	Sterimol/B3: 5.48182
Sterimol/B4: 6.16959	Sterimol/L: 13.5564

Surface and Volume Properties
Accessible surface: 484.751	Positive charged surface: 239.366	Negative charged surface: 245.385	Volume: 258.375
Hydrophobic surface: 313.788	Hydrophilic surface: 170.963

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00006641
ACROSORGANICS-ZINC00294736