MMsINC Database Search


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MMsINC code: MMs02656980

Type: Neutral
Formula: C₁₃H₁₀O₂S₂

SMILES:

S(Sc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C13H10O2S2/c14-13(15)11-8-4-5-9-12(11)17-16-10-6-2-1-3-7-10/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8826 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -5.30334	SlogP: 4.1842	Reactive groups: 1

Topological Properties
Globularity: 0.12786	Sterimol/B1: 2.34602	Sterimol/B2: 3.57562	Sterimol/B3: 5.33229
Sterimol/B4: 5.67659	Sterimol/L: 12.9377

Surface and Volume Properties
Accessible surface: 455.863	Positive charged surface: 215.251	Negative charged surface: 240.612	Volume: 234
Hydrophobic surface: 367.904	Hydrophilic surface: 87.959

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

MMs02656981
PUBCHEM-ZINC00332451