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MMsINC code: MMs01991430

Type: Neutral
Formula: C₁₁H₉NO₃S

SMILES:

s1c(ccc1C(O)=O)C1=CNC(=O)C=C1C

InChI:

InChI=1/C11H9NO3S/c1-6-4-10(13)12-5-7(6)8-2-3-9(16-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8472 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.72722	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0770895	Sterimol/B1: 2.35989	Sterimol/B2: 2.66843	Sterimol/B3: 3.68086
Sterimol/B4: 5.99732	Sterimol/L: 13.6801

Surface and Volume Properties
Accessible surface: 416.558	Positive charged surface: 203.058	Negative charged surface: 213.5	Volume: 203.25
Hydrophobic surface: 238.275	Hydrophilic surface: 178.283

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

MMs01991431
IFLAB-ZINC02458611