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MMsINC code: MMs00775833

Type: Neutral
Formula: C₂₀H₁₇NO₇S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7613 kcal/mol

Physical Properties
Molecular Weight: 415.422 g/mol	logS: -6.31012	SlogP: 3.55262	Reactive groups: 1

Topological Properties
Globularity: 0.0778909	Sterimol/B1: 2.48054	Sterimol/B2: 2.69242	Sterimol/B3: 4.36004
Sterimol/B4: 10.2755	Sterimol/L: 14.9784

Surface and Volume Properties
Accessible surface: 652.601	Positive charged surface: 366.525	Negative charged surface: 286.076	Volume: 361
Hydrophobic surface: 392.831	Hydrophilic surface: 259.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00775834
CHEMBRIDGE-ZINC04673408