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MMsINC code: MMs03123959

Type: Neutral
Formula: C₁₁H₈O₂S₂

SMILES:

s1ccc(\C=C/c2ccsc2)c1C(O)=O

InChI:

InChI=1/C11H8O2S2/c12-11(13)10-9(4-6-15-10)2-1-8-3-5-14-7-8/h1-7H,(H,12,13)/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2403 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -3.06198	SlogP: 3.6782	Reactive groups: 0

Topological Properties
Globularity: 0.117576	Sterimol/B1: 3.12815	Sterimol/B2: 3.51602	Sterimol/B3: 3.81853
Sterimol/B4: 5.39445	Sterimol/L: 12.4549

Surface and Volume Properties
Accessible surface: 398.412	Positive charged surface: 161.423	Negative charged surface: 236.989	Volume: 202.875
Hydrophobic surface: 308.53	Hydrophilic surface: 89.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03123960
PUBCHEM-ZINC04472598