MMsINC Database Search


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MMsINC code: MMs00278972

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S₄

SMILES:

s1c2c(nc1S(=O)(=O)CCSc1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C16H12N2O2S4/c19-24(20,16-18-12-6-2-4-8-14(12)23-16)10-9-21-15-17-11-5-1-3-7-13(11)22-15/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7914 kcal/mol

Physical Properties
Molecular Weight: 392.548 g/mol	logS: -6.91501	SlogP: 4.472	Reactive groups: 0

Topological Properties
Globularity: 0.0273389	Sterimol/B1: 3.34929	Sterimol/B2: 3.87137	Sterimol/B3: 3.94985
Sterimol/B4: 4.65528	Sterimol/L: 20.8514

Surface and Volume Properties
Accessible surface: 618.05	Positive charged surface: 268.514	Negative charged surface: 349.536	Volume: 322.875
Hydrophobic surface: 458.967	Hydrophilic surface: 159.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.