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MMsINC code: MMs02650856

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1c(ccc1/C(=N/O)/c1ccccc1)CC(O)=O

InChI:

InChI=1/C13H11NO3S/c15-12(16)8-10-6-7-11(18-10)13(14-17)9-4-2-1-3-5-9/h1-7,17H,8H2,(H,15,16)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7051 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.26337	SlogP: 2.60177	Reactive groups: 0

Topological Properties
Globularity: 0.0643349	Sterimol/B1: 2.75033	Sterimol/B2: 3.10171	Sterimol/B3: 3.3312
Sterimol/B4: 7.38627	Sterimol/L: 14.3674

Surface and Volume Properties
Accessible surface: 470.153	Positive charged surface: 261.048	Negative charged surface: 209.106	Volume: 232.125
Hydrophobic surface: 306.949	Hydrophilic surface: 163.204

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02650857
PUBCHEM-ZINC00291810