MMsINC Database Search


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MMsINC code: MMs03251456

Type: Neutral
Formula: C₁₆H₂₀NO₃S+

SMILES:

S(OCC[n+]1c(cc(cc1C)C)C)(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H20NO3S/c1-13-11-14(2)17(15(3)12-13)9-10-20-21(18,19)16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7201 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.28665	SlogP: 2.57126	Reactive groups: 0

Topological Properties
Globularity: 0.107394	Sterimol/B1: 2.6231	Sterimol/B2: 2.77391	Sterimol/B3: 4.9784
Sterimol/B4: 6.57425	Sterimol/L: 14.9898

Surface and Volume Properties
Accessible surface: 538.232	Positive charged surface: 304.212	Negative charged surface: 234.02	Volume: 290.625
Hydrophobic surface: 447.799	Hydrophilic surface: 90.433

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