MMsINC Database Search


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MMsINC code: MMs03251058

Type: Neutral
Formula: C₁₃H₁₄NO₂S+

SMILES:

S(=O)(=O)(Cc1cc[n+](cc1)C)c1ccccc1

InChI:

InChI=1/C13H14NO2S/c1-14-9-7-12(8-10-14)11-17(15,16)13-5-3-2-4-6-13/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6059 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.90495	SlogP: 2.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0299205	Sterimol/B1: 2.96436	Sterimol/B2: 3.16254	Sterimol/B3: 3.62105
Sterimol/B4: 3.62423	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 466.7	Positive charged surface: 308.623	Negative charged surface: 158.077	Volume: 233
Hydrophobic surface: 357.833	Hydrophilic surface: 108.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.