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ASINEX-ZINC00343062

MMsINC code: MMs00121449

Type: Ionized
Formula: C₉H₉O₂S-

SMILES:

S(CC(=O)[O-])c1ccccc1C

InChI:

InChI=1/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0808 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -2.82304	SlogP: 0.83702	Reactive groups: 0

Topological Properties
Globularity: 0.063688	Sterimol/B1: 2.17914	Sterimol/B2: 2.96454	Sterimol/B3: 3.06322
Sterimol/B4: 6.57448	Sterimol/L: 11.5732

Surface and Volume Properties
Accessible surface: 369.516	Positive charged surface: 172.238	Negative charged surface: 197.277	Volume: 169.75
Hydrophobic surface: 248.912	Hydrophilic surface: 120.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00121448
ASINEX-ZINC00343062