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PUBCHEM-ZINC02037333

MMsINC code: MMs02861868

Type: Ionized
Formula: C₆H₆NO₂S-

SMILES:

s1cnc(C)c1CC(=O)[O-]

InChI:

InChI=1/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1937 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.185 g/mol	logS: -1.01214	SlogP: -0.25611	Reactive groups: 0

Topological Properties
Globularity: 0.159352	Sterimol/B1: 2.10945	Sterimol/B2: 2.84673	Sterimol/B3: 3.1759
Sterimol/B4: 6.16758	Sterimol/L: 9.17256

Surface and Volume Properties
Accessible surface: 313.978	Positive charged surface: 158.634	Negative charged surface: 155.344	Volume: 134.125
Hydrophobic surface: 185.532	Hydrophilic surface: 128.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02861867
PUBCHEM-ZINC02037333