MMsINC Database Search


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MMsINC code: MMs02878244

Type: Ionized
Formula: C₈H₉O₅S-

SMILES:

S(=O)(=O)([O-])C(O)c1ccccc1OC

InChI:

InChI=1/C8H10O5S/c1-13-7-5-3-2-4-6(7)8(9)14(10,11)12/h2-5,8-9H,1H3,(H,10,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9447 kcal/mol

Physical Properties
Molecular Weight: 217.221 g/mol	logS: -1.17908	SlogP: 0.3268	Reactive groups: 0

Topological Properties
Globularity: 0.144197	Sterimol/B1: 2.36237	Sterimol/B2: 3.07421	Sterimol/B3: 3.72519
Sterimol/B4: 7.31341	Sterimol/L: 10.7047

Surface and Volume Properties
Accessible surface: 366.309	Positive charged surface: 192.039	Negative charged surface: 174.27	Volume: 174.5
Hydrophobic surface: 225.788	Hydrophilic surface: 140.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02878243
PUBCHEM-ZINC02163880