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MMsINC code: MMs03567675

Type: Neutral
Formula: C₁₃H₁₁NO₄S₂

SMILES:

S1\C(=C\c2cc(C(O)=O)c(OCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C13H11NO4S2/c1-2-18-9-4-3-7(5-8(9)12(16)17)6-10-11(15)14-13(19)20-10/h3-6H,2H2,1H3,(H,16,17)(H,14,15,19)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0619 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -4.69093	SlogP: 2.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0445557	Sterimol/B1: 2.62337	Sterimol/B2: 3.3494	Sterimol/B3: 4.67259
Sterimol/B4: 5.1475	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 510.681	Positive charged surface: 260.97	Negative charged surface: 249.711	Volume: 258.875
Hydrophobic surface: 215.874	Hydrophilic surface: 294.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03567676
PUBCHEM-ZINC06155784