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MMsINC code: MMs02875465

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S=C=Nc1cc(ccc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C16H11NO3S/c18-15(16(19)20)9-12-4-1-2-7-14(12)11-5-3-6-13(8-11)17-10-21/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3628 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -5.35707	SlogP: 3.28407	Reactive groups: 1

Topological Properties
Globularity: 0.17938	Sterimol/B1: 3.19709	Sterimol/B2: 3.54764	Sterimol/B3: 4.39588
Sterimol/B4: 7.42339	Sterimol/L: 14.9591

Surface and Volume Properties
Accessible surface: 514.828	Positive charged surface: 241.389	Negative charged surface: 272.048	Volume: 268
Hydrophobic surface: 274.571	Hydrophilic surface: 240.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02875466
PUBCHEM-ZINC02136500