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MMsINC code: MMs00444325

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H16N2O5S2/c19-15(17-13-6-2-1-5-12(13)16(20)21)14-9-11(10-24-14)25(22,23)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5104 kcal/mol

Physical Properties
Molecular Weight: 380.445 g/mol	logS: -3.59688	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0809803	Sterimol/B1: 3.41807	Sterimol/B2: 3.73916	Sterimol/B3: 5.21924
Sterimol/B4: 6.40933	Sterimol/L: 17.0288

Surface and Volume Properties
Accessible surface: 591.815	Positive charged surface: 325.315	Negative charged surface: 266.5	Volume: 318.625
Hydrophobic surface: 415.005	Hydrophilic surface: 176.81

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

MMs00444326
ASINEX-ZINC06680534