MMsINC Database Search


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MMsINC code: MMs00334260

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

s1cccc1CNc1ccccc1C(O)=O

InChI:

InChI=1/C12H11NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0656 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.72531	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0496507	Sterimol/B1: 3.33279	Sterimol/B2: 3.54807	Sterimol/B3: 3.88551
Sterimol/B4: 6.20013	Sterimol/L: 13.6836

Surface and Volume Properties
Accessible surface: 443.215	Positive charged surface: 229.146	Negative charged surface: 214.069	Volume: 216
Hydrophobic surface: 347.107	Hydrophilic surface: 96.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00334261
ASINEX-ZINC04413489