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MMsINC code: MMs02594591

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S-

SMILES:

S1\C(=C\C=C\c2occc2)\C(=O)N=C1N(C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14N2O4S/c1-20(14-9-3-2-8-13(14)17(22)23)18-19-16(21)15(25-18)10-4-6-12-7-5-11-24-12/h2-11H,1H3,(H,22,23)/p-1/b6-4+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1461 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.39054	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.0423546	Sterimol/B1: 2.49084	Sterimol/B2: 2.64939	Sterimol/B3: 5.68113
Sterimol/B4: 6.96504	Sterimol/L: 19.272

Surface and Volume Properties
Accessible surface: 599.566	Positive charged surface: 283.381	Negative charged surface: 316.185	Volume: 316.375
Hydrophobic surface: 431.005	Hydrophilic surface: 168.561

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

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Parent related molecule:

MMs02594590
OTAVA-ZINC05374557