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MMsINC code: MMs01832620

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

s1cc(cc1)CNc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6706 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.57239	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0740559	Sterimol/B1: 3.28322	Sterimol/B2: 3.52404	Sterimol/B3: 3.90909
Sterimol/B4: 6.25823	Sterimol/L: 13.3447

Surface and Volume Properties
Accessible surface: 443.809	Positive charged surface: 224.17	Negative charged surface: 219.639	Volume: 216.125
Hydrophobic surface: 348.194	Hydrophilic surface: 95.615

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

MMs01832621
IBS-ZINC02324811