MMsINC Database Search


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MMsINC code: MMs02133504

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1c(nc(C(OC)=O)c1CC)-c1ccccc1

InChI:

InChI=1/C13H13NO2S/c1-3-10-11(13(15)16-2)14-12(17-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5827 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.98998	SlogP: 3.15907	Reactive groups: 0

Topological Properties
Globularity: 0.0299662	Sterimol/B1: 2.10218	Sterimol/B2: 2.1302	Sterimol/B3: 3.477
Sterimol/B4: 8.10309	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 478.724	Positive charged surface: 306.828	Negative charged surface: 171.896	Volume: 234.25
Hydrophobic surface: 408.701	Hydrophilic surface: 70.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.