MMsINC Database Search


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MMsINC code: MMs02346589

Type: Neutral
Formula: C₁₂H₂₀NO₂S+

SMILES:

S(=O)(=O)(Cc1ccccc1)CC[N+](C)(C)C

InChI:

InChI=1/C12H20NO2S/c1-13(2,3)9-10-16(14,15)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1476 kcal/mol

Physical Properties
Molecular Weight: 242.363 g/mol	logS: -1.23712	SlogP: 1.574	Reactive groups: 0

Topological Properties
Globularity: 0.0677728	Sterimol/B1: 2.29541	Sterimol/B2: 2.42068	Sterimol/B3: 3.97429
Sterimol/B4: 4.81592	Sterimol/L: 15.2288

Surface and Volume Properties
Accessible surface: 474.614	Positive charged surface: 339.87	Negative charged surface: 134.744	Volume: 240.875
Hydrophobic surface: 366.347	Hydrophilic surface: 108.267

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.