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MMsINC code: MMs00995842

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C=2Oc3c(cc(cc3)CC)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-2-11-3-8-16-14(9-11)15(21)10-17(25-16)18(22)20-12-4-6-13(7-5-12)26(19,23)24/h3-10H,2H2,1H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3448 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -5.99277	SlogP: 1.99407	Reactive groups: 1

Topological Properties
Globularity: 0.0211962	Sterimol/B1: 2.15094	Sterimol/B2: 3.52761	Sterimol/B3: 4.24497
Sterimol/B4: 5.51532	Sterimol/L: 20.1473

Surface and Volume Properties
Accessible surface: 611.133	Positive charged surface: 329.999	Negative charged surface: 281.135	Volume: 321.375
Hydrophobic surface: 372.51	Hydrophilic surface: 238.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00995843
CHEMDIV-ZINC05345530