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MMsINC code: MMs02940849

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

s1cccc1C(=O)\C=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7359 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.32923	SlogP: 3.2548	Reactive groups: 1

Topological Properties
Globularity: 0.000549776	Sterimol/B1: 2.18392	Sterimol/B2: 2.3006	Sterimol/B3: 3.37425
Sterimol/B4: 6.45999	Sterimol/L: 15.8886

Surface and Volume Properties
Accessible surface: 493.038	Positive charged surface: 224.038	Negative charged surface: 269	Volume: 246.125
Hydrophobic surface: 363.157	Hydrophilic surface: 129.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02940852
PUBCHEM-ZINC02855617