MMsINC Database Search


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MMsINC code: MMs02305034

Type: Neutral
Formula: C₁₂H₁₃N₂O₂S+

SMILES:

S(=O)(=O)(N[n+]1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C12H13N2O2S/c1-11-5-7-12(8-6-11)17(15,16)13-14-9-3-2-4-10-14/h2-10,13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1105 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.49716	SlogP: 1.21492	Reactive groups: 0

Topological Properties
Globularity: 0.150749	Sterimol/B1: 3.10048	Sterimol/B2: 3.55311	Sterimol/B3: 3.56127
Sterimol/B4: 6.73155	Sterimol/L: 12.5107

Surface and Volume Properties
Accessible surface: 443.199	Positive charged surface: 262.794	Negative charged surface: 180.406	Volume: 227
Hydrophobic surface: 339.146	Hydrophilic surface: 104.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.