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MMsINC code: MMs00777491

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1\C(=C/c2ccc(OCc3cc(ccc3)C(O)=O)cc2)\C(=O)N(CC)C1=O

InChI:

InChI=1/C20H17NO5S/c1-2-21-18(22)17(27-20(21)25)11-13-6-8-16(9-7-13)26-12-14-4-3-5-15(10-14)19(23)24/h3-11H,2,12H2,1H3,(H,23,24)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3274 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.09956	SlogP: 4.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0548414	Sterimol/B1: 2.56998	Sterimol/B2: 2.72102	Sterimol/B3: 4.78073
Sterimol/B4: 7.92555	Sterimol/L: 18.7758

Surface and Volume Properties
Accessible surface: 646.077	Positive charged surface: 349.15	Negative charged surface: 296.927	Volume: 343.625
Hydrophobic surface: 408.719	Hydrophilic surface: 237.358

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

MMs00777492
CHEMBRIDGE-ZINC04695210