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MMsINC code: MMs03617585

Type: Neutral
Formula: C₁₀H₁₆NO₃S+

SMILES:

S(O)(=O)(=O)CCCC[n+]1ccccc1C

InChI:

InChI=1/C10H15NO3S/c1-10-6-2-3-7-11(10)8-4-5-9-15(12,13)14/h2-3,6-7H,4-5,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8945 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -0.73384	SlogP: 0.65122	Reactive groups: 0

Topological Properties
Globularity: 0.0676348	Sterimol/B1: 2.30709	Sterimol/B2: 2.87841	Sterimol/B3: 3.20216
Sterimol/B4: 6.0765	Sterimol/L: 14.6546

Surface and Volume Properties
Accessible surface: 441.087	Positive charged surface: 266.335	Negative charged surface: 174.752	Volume: 212.875
Hydrophobic surface: 293.145	Hydrophilic surface: 147.942

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

MMs03617586
PUBCHEM-ZINC06217837