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MMsINC code: MMs03354775

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

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)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0079 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.24873	SlogP: 2.8985	Reactive groups: 0

Topological Properties
Globularity: 0.0868915	Sterimol/B1: 2.98779	Sterimol/B2: 4.50688	Sterimol/B3: 5.33296
Sterimol/B4: 6.53978	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 598.266	Positive charged surface: 263.949	Negative charged surface: 329.711	Volume: 335
Hydrophobic surface: 404.071	Hydrophilic surface: 194.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03354774
PUBCHEM-ZINC05706219