MMsINC Database Search


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MMsINC code: MMs00067588

Type: Neutral
Formula: C₁₃H₈OS₂

SMILES:

s1cccc1\C=C\1/Sc2c(cccc2)C/1=O

InChI:

InChI=1/C13H8OS2/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.27 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.41026	SlogP: 4.0776	Reactive groups: 1

Topological Properties
Globularity: 0.0188713	Sterimol/B1: 2.40016	Sterimol/B2: 2.51098	Sterimol/B3: 3.54521
Sterimol/B4: 5.75547	Sterimol/L: 14.0888

Surface and Volume Properties
Accessible surface: 428.572	Positive charged surface: 189.095	Negative charged surface: 239.478	Volume: 215.375
Hydrophobic surface: 364.469	Hydrophilic surface: 64.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00067589
ASINEX-ZINC00063595