MMsINC Database Search


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MMsINC code: MMs00066308

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

S(=O)(=O)(CCc1ccncc1)c1ccccc1

InChI:

InChI=1/C13H13NO2S/c15-17(16,13-4-2-1-3-5-13)11-8-12-6-9-14-10-7-12/h1-7,9-10H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8642 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.0968	SlogP: 2.09797	Reactive groups: 0

Topological Properties
Globularity: 0.111313	Sterimol/B1: 2.13876	Sterimol/B2: 3.62196	Sterimol/B3: 3.62306
Sterimol/B4: 5.21627	Sterimol/L: 13.8634

Surface and Volume Properties
Accessible surface: 459.51	Positive charged surface: 266.411	Negative charged surface: 193.1	Volume: 232
Hydrophobic surface: 388.164	Hydrophilic surface: 71.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.