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MMsINC code: MMs03785188

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)Cc1ccccc1

InChI:

InChI=1/C18H18N2O4S/c21-18(22)17(10-14-11-19-16-9-5-4-8-15(14)16)20-25(23,24)12-13-6-2-1-3-7-13/h1-9,11,17,19-20H,10,12H2,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5959 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.28201	SlogP: 2.54957	Reactive groups: 0

Topological Properties
Globularity: 0.262598	Sterimol/B1: 3.99993	Sterimol/B2: 4.87789	Sterimol/B3: 5.49985
Sterimol/B4: 6.85077	Sterimol/L: 12.8634

Surface and Volume Properties
Accessible surface: 573.893	Positive charged surface: 307.38	Negative charged surface: 263.737	Volume: 321.5
Hydrophobic surface: 386.384	Hydrophilic surface: 187.509

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03785189
PUBCHEM-ZINC06529645