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MMsINC code: MMs01026292

Type: Ionized
Formula: C₁₃H₁₂NO₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9492 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.29915	SlogP: 2.29852	Reactive groups: 0

Topological Properties
Globularity: 0.0618603	Sterimol/B1: 2.24886	Sterimol/B2: 3.6764	Sterimol/B3: 4.04506
Sterimol/B4: 6.39424	Sterimol/L: 15.4371

Surface and Volume Properties
Accessible surface: 469.959	Positive charged surface: 225.851	Negative charged surface: 244.108	Volume: 232
Hydrophobic surface: 369.099	Hydrophilic surface: 100.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01026291
CHEMDIV-ZINC06797809