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MMsINC code: MMs00777492

Type: Ionized
Formula: C₂₀H₁₆NO₅S-

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)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7742 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.36001	SlogP: 2.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0410549	Sterimol/B1: 2.60108	Sterimol/B2: 3.47877	Sterimol/B3: 3.84795
Sterimol/B4: 7.42576	Sterimol/L: 19.6042

Surface and Volume Properties
Accessible surface: 644.719	Positive charged surface: 330.95	Negative charged surface: 313.769	Volume: 343.125
Hydrophobic surface: 414.279	Hydrophilic surface: 230.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00777491
CHEMBRIDGE-ZINC04695210