MMsINC Database Search


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MMsINC code: MMs02333293

Type: Neutral
Formula: C₉H₂₁N₂O₄S+

SMILES:

S(=O)(=O)([N+](CC)(CC)CC)NC(OCC)=O

InChI:

InChI=1/C9H20N2O4S/c1-5-11(6-2,7-3)16(13,14)10-9(12)15-8-4/h5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-37.5523 kcal/mol

Physical Properties
Molecular Weight: 253.343 g/mol	logS: -1.25129	SlogP: 0.8538	Reactive groups: 0

Topological Properties
Globularity: 0.165453	Sterimol/B1: 3.44006	Sterimol/B2: 3.56401	Sterimol/B3: 4.82109
Sterimol/B4: 5.64293	Sterimol/L: 13.6656

Surface and Volume Properties
Accessible surface: 441.443	Positive charged surface: 295.408	Negative charged surface: 146.034	Volume: 229.375
Hydrophobic surface: 258.939	Hydrophilic surface: 182.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.