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MMsINC code: MMs00861683

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H22N2O5S/c1-14-5-6-16(13-18(14)28(26,27)22-11-3-2-4-12-22)19(23)21-17-9-7-15(8-10-17)20(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3712 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.15245	SlogP: 3.12012	Reactive groups: 0

Topological Properties
Globularity: 0.043706	Sterimol/B1: 2.57256	Sterimol/B2: 3.8226	Sterimol/B3: 3.92354
Sterimol/B4: 7.27262	Sterimol/L: 20.2003

Surface and Volume Properties
Accessible surface: 636.143	Positive charged surface: 371.396	Negative charged surface: 264.747	Volume: 359.5
Hydrophobic surface: 451.02	Hydrophilic surface: 185.123

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

MMs00861684
CHEMDIV-ZINC01028304