MMsINC Database Search


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MMsINC code: MMs02277691

Type: Neutral
Formula: C₁₆H₁₂O₂S₃

SMILES:

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

InChI:

InChI=1/C16H12O2S3/c17-13(15-4-2-7-21-15)9-12(14-3-1-6-20-14)16(18)11-5-8-19-10-11/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)=53.6107 kcal/mol

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

Topological Properties
Globularity: 0.104175	Sterimol/B1: 2.3999	Sterimol/B2: 4.01835	Sterimol/B3: 4.07213
Sterimol/B4: 7.50969	Sterimol/L: 15.5918

Surface and Volume Properties
Accessible surface: 534.741	Positive charged surface: 201.163	Negative charged surface: 333.579	Volume: 293.375
Hydrophobic surface: 491.818	Hydrophilic surface: 42.923

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.