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MMsINC code: MMs02178475

Type: Neutral
Formula: C₁₂H₁₀O₄S₂

SMILES:

S=C(Cc1cc(ccc1)CC(=S)C(O)=O)C(O)=O

InChI:

InChI=1/C12H10O4S2/c13-11(14)9(17)5-7-2-1-3-8(4-7)6-10(18)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7011 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -4.61588	SlogP: 1.68054	Reactive groups: 0

Topological Properties
Globularity: 0.0946823	Sterimol/B1: 2.37609	Sterimol/B2: 3.08178	Sterimol/B3: 4.02954
Sterimol/B4: 6.77717	Sterimol/L: 13.4452

Surface and Volume Properties
Accessible surface: 464.173	Positive charged surface: 242.47	Negative charged surface: 221.703	Volume: 238.375
Hydrophobic surface: 184.613	Hydrophilic surface: 279.56

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

MMs02178476
MDPI-ZINC03845184