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PUBCHEM-ZINC06268918

MMsINC code: MMs03649719

Type: Ionized
Formula: C₈H₉NO₂S

SMILES:

S(C)c1cc([n+](cc1)C)C(=O)[O-]

InChI:

InChI=1/C8H9NO2S/c1-9-4-3-6(12-2)5-7(9)8(10)11/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -1.40053	SlogP: -0.0443	Reactive groups: 0

Topological Properties
Globularity: 0.0530563	Sterimol/B1: 2.66921	Sterimol/B2: 2.95806	Sterimol/B3: 3.33524
Sterimol/B4: 5.90724	Sterimol/L: 11.3609

Surface and Volume Properties
Accessible surface: 364.43	Positive charged surface: 214.501	Negative charged surface: 149.93	Volume: 167.5
Hydrophobic surface: 205.315	Hydrophilic surface: 159.115

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

MMs03649718
PUBCHEM-ZINC06268918