MMsINC Database Search


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MMsINC code: MMs02360665

Type: Neutral
Formula: C₁₄H₁₀O₄S₂

SMILES:

S(Sc1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)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)=64.814 kcal/mol

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

Topological Properties
Globularity: 0.156888	Sterimol/B1: 2.71087	Sterimol/B2: 4.37181	Sterimol/B3: 4.80831
Sterimol/B4: 5.08591	Sterimol/L: 14.1388

Surface and Volume Properties
Accessible surface: 502.759	Positive charged surface: 228.498	Negative charged surface: 274.261	Volume: 260.125
Hydrophobic surface: 310.678	Hydrophilic surface: 192.081

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

MMs02360666
NCID-ZINC01745667