MMsINC Database Search


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MMsINC code: MMs03644025

Type: Ionized
Formula: C₈H₁₁NO₄S

SMILES:

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

InChI:

InChI=1/C8H11NO4S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/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)=35.7146 kcal/mol

Physical Properties
Molecular Weight: 217.245 g/mol	logS: -0.42298	SlogP: -0.662	Reactive groups: 0

Topological Properties
Globularity: 0.0476344	Sterimol/B1: 2.66993	Sterimol/B2: 3.04325	Sterimol/B3: 3.63702
Sterimol/B4: 3.63725	Sterimol/L: 14.1408

Surface and Volume Properties
Accessible surface: 413.608	Positive charged surface: 229.747	Negative charged surface: 183.861	Volume: 184.375
Hydrophobic surface: 264.685	Hydrophilic surface: 148.923

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

search links for this molecule:

Parent related molecule:

MMs03644024
PUBCHEM-ZINC06258389