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MMsINC code: MMs03160389

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccccc1CC)C

InChI:

InChI=1/C18H20N2O5S/c1-3-13-8-4-7-11-16(13)20(26(2,24)25)12-17(21)19-15-10-6-5-9-14(15)18(22)23/h4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.564 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.93996	SlogP: 2.35187	Reactive groups: 0

Topological Properties
Globularity: 0.118759	Sterimol/B1: 2.46447	Sterimol/B2: 3.7681	Sterimol/B3: 6.22832
Sterimol/B4: 6.49823	Sterimol/L: 15.4206

Surface and Volume Properties
Accessible surface: 595.982	Positive charged surface: 333.063	Negative charged surface: 262.919	Volume: 336.625
Hydrophobic surface: 416.677	Hydrophilic surface: 179.305

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

MMs03160390
PUBCHEM-ZINC04701887