MMsINC Database Search


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MMsINC code: MMs00103480

Type: Neutral
Formula: C₁₄H₁₀OS₂

SMILES:

s1c(ccc1\C=C/1\Sc2c(cccc2)C\1=O)C

InChI:

InChI=1/C14H10OS2/c1-9-6-7-10(16-9)8-13-14(15)11-4-2-3-5-12(11)17-13/h2-8H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3934 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -4.72365	SlogP: 4.38602	Reactive groups: 1

Topological Properties
Globularity: 0.0239422	Sterimol/B1: 2.28412	Sterimol/B2: 2.63829	Sterimol/B3: 3.12761
Sterimol/B4: 6.31433	Sterimol/L: 14.6607

Surface and Volume Properties
Accessible surface: 458.671	Positive charged surface: 223.389	Negative charged surface: 235.282	Volume: 232.375
Hydrophobic surface: 395.013	Hydrophilic surface: 63.658

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: no related molecules available.