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MMsINC code: MMs02216830

Type: Neutral
Formula: C₉H₈O₃S

SMILES:

S=C(Cc1cc(O)ccc1)C(O)=O

InChI:

InChI=1/C9H8O3S/c10-7-3-1-2-6(4-7)5-8(13)9(11)12/h1-4,10H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0297 kcal/mol

Physical Properties
Molecular Weight: 196.226 g/mol	logS: -2.63843	SlogP: 1.38917	Reactive groups: 0

Topological Properties
Globularity: 0.0982696	Sterimol/B1: 2.42002	Sterimol/B2: 3.41438	Sterimol/B3: 3.78338
Sterimol/B4: 5.29038	Sterimol/L: 11.9897

Surface and Volume Properties
Accessible surface: 378.474	Positive charged surface: 201.282	Negative charged surface: 177.193	Volume: 172.875
Hydrophobic surface: 176.548	Hydrophilic surface: 201.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02216831
NCID-ZINC00408473