MMsINC Database Search


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MMsINC code: MMs03002205

Type: Neutral
Formula: C₁₆H₂₄NO₃S+

SMILES:

S(O)(=O)(=O)CCC[N+](CC#Cc1ccccc1)(CC)CC

InChI:

InChI=1/C16H23NO3S/c1-3-17(4-2,14-9-15-21(18,19)20)13-8-12-16-10-6-5-7-11-16/h5-7,10-11H,3-4,9,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2462 kcal/mol

Physical Properties
Molecular Weight: 310.438 g/mol	logS: -2.93093	SlogP: 1.60691	Reactive groups: 0

Topological Properties
Globularity: 0.0960015	Sterimol/B1: 2.37656	Sterimol/B2: 3.17671	Sterimol/B3: 4.77093
Sterimol/B4: 7.27056	Sterimol/L: 18.2263

Surface and Volume Properties
Accessible surface: 567.643	Positive charged surface: 321.047	Negative charged surface: 246.596	Volume: 305.875
Hydrophobic surface: 374.458	Hydrophilic surface: 193.185

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03002206
PUBCHEM-ZINC03154174