MMsINC Database Search


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MMsINC code: MMs02133148

Type: Neutral
Formula: C₁₆H₁₂O₂S₃

SMILES:

s1cccc1C(=O)C(CC(=O)c1sccc1)c1ccsc1

InChI:

InChI=1/C16H12O2S3/c17-13(14-3-1-6-20-14)9-12(11-5-8-19-10-11)16(18)15-4-2-7-21-15/h1-8,10,12H,9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8921 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.64198	SlogP: 5.1106	Reactive groups: 0

Topological Properties
Globularity: 0.103812	Sterimol/B1: 3.0703	Sterimol/B2: 3.48709	Sterimol/B3: 4.89424
Sterimol/B4: 6.613	Sterimol/L: 15.5282

Surface and Volume Properties
Accessible surface: 535.946	Positive charged surface: 205.452	Negative charged surface: 330.494	Volume: 289.125
Hydrophobic surface: 494.553	Hydrophilic surface: 41.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.