MMsINC Database Search


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MMsINC code: MMs00105204

Type: Neutral
Formula: C₁₇H₁₄O₂S₃

SMILES:

s1cccc1C(CC(=O)c1sccc1)CC(=O)c1sccc1

InChI:

InChI=1/C17H14O2S3/c18-13(16-5-2-8-21-16)10-12(15-4-1-7-20-15)11-14(19)17-6-3-9-22-17/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3992 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.67682	SlogP: 5.5007	Reactive groups: 0

Topological Properties
Globularity: 0.0609936	Sterimol/B1: 2.47159	Sterimol/B2: 3.32862	Sterimol/B3: 3.83915
Sterimol/B4: 7.87454	Sterimol/L: 17.0738

Surface and Volume Properties
Accessible surface: 562.419	Positive charged surface: 243.301	Negative charged surface: 319.118	Volume: 308.75
Hydrophobic surface: 524.763	Hydrophilic surface: 37.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.