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MMsINC code: MMs03217835

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S(O)(=O)(=O)c1cc(NCc2ccccc2)ccc1

InChI:

InChI=1/C13H13NO3S/c15-18(16,17)13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6527 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.99931	SlogP: 2.2461	Reactive groups: 0

Topological Properties
Globularity: 0.0720393	Sterimol/B1: 3.39928	Sterimol/B2: 3.58804	Sterimol/B3: 3.69578
Sterimol/B4: 5.50545	Sterimol/L: 15.2123

Surface and Volume Properties
Accessible surface: 484.386	Positive charged surface: 241.077	Negative charged surface: 243.309	Volume: 235.125
Hydrophobic surface: 343.949	Hydrophilic surface: 140.437

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03217836
PUBCHEM-ZINC05162353