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MMsINC code: MMs02594590

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

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)/b6-4+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1293 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.13009	SlogP: 3.6407	Reactive groups: 0

Topological Properties
Globularity: 0.0709811	Sterimol/B1: 2.03647	Sterimol/B2: 3.26757	Sterimol/B3: 6.00467
Sterimol/B4: 7.15604	Sterimol/L: 19.022

Surface and Volume Properties
Accessible surface: 602.365	Positive charged surface: 321.107	Negative charged surface: 281.257	Volume: 320.125
Hydrophobic surface: 439.663	Hydrophilic surface: 162.702

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

MMs02594591
OTAVA-ZINC05374557