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MMsINC code: MMs00902893

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)c1ccccc1C(O)=O

InChI:

InChI=1/C18H19NO6S/c1-23-13-8-11(9-14(24-2)17(13)25-3)19-16(20)10-26-15-7-5-4-6-12(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.879 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -4.52325	SlogP: 3.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0282675	Sterimol/B1: 2.51291	Sterimol/B2: 2.62388	Sterimol/B3: 3.65224
Sterimol/B4: 8.7404	Sterimol/L: 18.4706

Surface and Volume Properties
Accessible surface: 636.771	Positive charged surface: 460.972	Negative charged surface: 175.799	Volume: 338.25
Hydrophobic surface: 466.92	Hydrophilic surface: 169.851

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00902894
CHEMDIV-ZINC03021327