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MMsINC code: MMs00995832

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C=2Oc3c(cc(C)c(c3)C)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-10-7-14-15(21)9-17(25-16(14)8-11(10)2)18(22)20-12-3-5-13(6-4-12)26(19,23)24/h3-9H,1-2H3,(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)=61.21 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -5.95147	SlogP: 2.04854	Reactive groups: 1

Topological Properties
Globularity: 0.0159244	Sterimol/B1: 3.07454	Sterimol/B2: 3.33106	Sterimol/B3: 4.61009
Sterimol/B4: 5.42237	Sterimol/L: 18.9733

Surface and Volume Properties
Accessible surface: 607.23	Positive charged surface: 323.755	Negative charged surface: 283.476	Volume: 321.375
Hydrophobic surface: 392.87	Hydrophilic surface: 214.36

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

MMs00995833
CHEMDIV-ZINC05345298