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NCID-ZINC04876957

MMsINC code: MMs02411169

Type: Tautomer
Formula: C₈H₈O₂S

SMILES:

s1cccc1C(=O)CC(=O)C

InChI:

InChI=1/C8H8O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0196 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -1.71709	SlogP: 1.9099	Reactive groups: 1

Topological Properties
Globularity: 0.0196095	Sterimol/B1: 2.3757	Sterimol/B2: 2.51267	Sterimol/B3: 3.42128
Sterimol/B4: 3.88439	Sterimol/L: 12.0835

Surface and Volume Properties
Accessible surface: 347.509	Positive charged surface: 169.567	Negative charged surface: 177.943	Volume: 154.625
Hydrophobic surface: 282.121	Hydrophilic surface: 65.388

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

MMs02411168
NCID-ZINC04876957