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MMsINC code: MMs03649822

Type: Ionized
Formula: C₂₁H₁₄NO₅S-

SMILES:

S=CNc1cc(C(=O)[O-])c(cc1)C1c2c(Oc3c1ccc(O)c3)cc(O)cc2

InChI:

InChI=1/C21H15NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-10,20,23-24H,(H,22,28)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3949 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.2185	SlogP: 3.1163	Reactive groups: 0

Topological Properties
Globularity: 0.217281	Sterimol/B1: 2.56632	Sterimol/B2: 6.33904	Sterimol/B3: 6.65329
Sterimol/B4: 7.15628	Sterimol/L: 14.5874

Surface and Volume Properties
Accessible surface: 604.505	Positive charged surface: 290.69	Negative charged surface: 313.815	Volume: 344.5
Hydrophobic surface: 331.946	Hydrophilic surface: 272.559

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03649821
PUBCHEM-ZINC06269037