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MMsINC code: MMs01026291

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1c(ccc1C(O)=O)CNc1ccccc1C

InChI:

InChI=1/C13H13NO2S/c1-9-4-2-3-5-11(9)14-8-10-6-7-12(17-10)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4294 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.0387	SlogP: 3.63322	Reactive groups: 0

Topological Properties
Globularity: 0.0662664	Sterimol/B1: 2.24145	Sterimol/B2: 3.46225	Sterimol/B3: 3.80301
Sterimol/B4: 6.32456	Sterimol/L: 15.2973

Surface and Volume Properties
Accessible surface: 474.652	Positive charged surface: 249.308	Negative charged surface: 225.343	Volume: 232.875
Hydrophobic surface: 365.014	Hydrophilic surface: 109.638

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

MMs01026292
CHEMDIV-ZINC06797809