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SIAL-ZINC04787230

MMsINC code: MMs03925205

Type: Neutral
Formula: C₈H₈O₃S

SMILES:

S(C)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -2.01373	SlogP: 1.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0158564	Sterimol/B1: 2.34294	Sterimol/B2: 2.40484	Sterimol/B3: 3.30231
Sterimol/B4: 4.78394	Sterimol/L: 11.6438

Surface and Volume Properties
Accessible surface: 358.441	Positive charged surface: 192.388	Negative charged surface: 166.053	Volume: 160.625
Hydrophobic surface: 181.993	Hydrophilic surface: 176.448

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03925206
SIAL-ZINC04787230