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MMsINC code: MMs01224258

Type: Neutral
Formula: C₁₁H₈O₂S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(O)=O

InChI:

InChI=1/C11H8O2S2/c12-11(13)9(10-4-2-6-15-10)7-8-3-1-5-14-8/h1-7H,(H,12,13)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.412 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -3.25093	SlogP: 3.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0775196	Sterimol/B1: 2.76978	Sterimol/B2: 2.96364	Sterimol/B3: 4.06609
Sterimol/B4: 5.3598	Sterimol/L: 13.0891

Surface and Volume Properties
Accessible surface: 422.778	Positive charged surface: 190.188	Negative charged surface: 232.59	Volume: 206.125
Hydrophobic surface: 349.573	Hydrophilic surface: 73.205

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

MMs01224259
ENAMINE-ZINC00108037