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MMsINC code: MMs00445211

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S₃

SMILES:

s1cc(S(=O)(=O)N2CCSCC2)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H16N2O5S3/c19-15(17-13-4-2-1-3-12(13)16(20)21)14-9-11(10-25-14)26(22,23)18-5-7-24-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8981 kcal/mol

Physical Properties
Molecular Weight: 412.511 g/mol	logS: -4.18522	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0506648	Sterimol/B1: 3.24488	Sterimol/B2: 3.6982	Sterimol/B3: 4.41297
Sterimol/B4: 6.31449	Sterimol/L: 17.7684

Surface and Volume Properties
Accessible surface: 607.502	Positive charged surface: 324.107	Negative charged surface: 283.396	Volume: 336.25
Hydrophobic surface: 395.222	Hydrophilic surface: 212.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00445212
ASINEX-ZINC06681729