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MMsINC code: MMs03354774

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S1\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C20H14N2O4S/c23-18(24)12-21-11-13(15-8-4-5-9-16(15)21)10-17-19(25)22(20(26)27-17)14-6-2-1-3-7-14/h1-11H,12H2,(H,23,24)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9419 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -4.98828	SlogP: 4.2332	Reactive groups: 0

Topological Properties
Globularity: 0.131232	Sterimol/B1: 3.28256	Sterimol/B2: 4.63645	Sterimol/B3: 5.60412
Sterimol/B4: 6.68744	Sterimol/L: 14.8921

Surface and Volume Properties
Accessible surface: 604.68	Positive charged surface: 300.829	Negative charged surface: 298.377	Volume: 336.125
Hydrophobic surface: 408.961	Hydrophilic surface: 195.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03354775
PUBCHEM-ZINC05706219