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PUBCHEM-ZINC04521819

MMsINC code: MMs03127943

Type: Ionized
Formula: C₈H₁₁NO₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1ccccc1

InChI:

InChI=1/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -0.2902	SlogP: 0.1758	Reactive groups: 0

Topological Properties
Globularity: 0.102449	Sterimol/B1: 2.89022	Sterimol/B2: 3.63215	Sterimol/B3: 3.63246
Sterimol/B4: 3.71001	Sterimol/L: 13.128

Surface and Volume Properties
Accessible surface: 388.037	Positive charged surface: 214.249	Negative charged surface: 173.788	Volume: 176.375
Hydrophobic surface: 237.493	Hydrophilic surface: 150.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs03127942
PUBCHEM-ZINC04521819