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MMsINC code: MMs02526579

Type: Neutral
Formula: C₁₈H₁₅NO₇S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C18H15NO7S/c1-9(20)17-10(2)26-16-6-3-11(7-14(16)17)19-27(24,25)12-4-5-15(21)13(8-12)18(22)23/h3-8,19,21H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3888 kcal/mol

Physical Properties
Molecular Weight: 389.384 g/mol	logS: -4.72516	SlogP: 3.14842	Reactive groups: 0

Topological Properties
Globularity: 0.204747	Sterimol/B1: 2.74709	Sterimol/B2: 4.33113	Sterimol/B3: 5.65218
Sterimol/B4: 6.29019	Sterimol/L: 14.2246

Surface and Volume Properties
Accessible surface: 602.669	Positive charged surface: 314.465	Negative charged surface: 284.021	Volume: 326.875
Hydrophobic surface: 344.46	Hydrophilic surface: 258.209

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02526580
NIH-ZINC04001826