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NCID-ZINC01681258

MMsINC code: MMs02315213

Type: Neutral
Formula: C₉H₈O₃S

SMILES:

S(C(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C9H8O3S/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0348 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.226 g/mol	logS: -2.77035	SlogP: 2.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0638489	Sterimol/B1: 2.81015	Sterimol/B2: 3.6257	Sterimol/B3: 3.64523
Sterimol/B4: 5.70103	Sterimol/L: 11.0899

Surface and Volume Properties
Accessible surface: 371.024	Positive charged surface: 195.257	Negative charged surface: 175.767	Volume: 171.5
Hydrophobic surface: 235.093	Hydrophilic surface: 135.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02315214
NCID-ZINC01681258