MMsINC Database Search


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MMsINC code: MMs01533592

Type: Tautomer
Formula: C₈H₈O₃S

SMILES:

S(=O)(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5491 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.64445	SlogP: 1.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0638372	Sterimol/B1: 2.12908	Sterimol/B2: 3.22012	Sterimol/B3: 3.84483
Sterimol/B4: 4.12967	Sterimol/L: 12.1839

Surface and Volume Properties
Accessible surface: 358.66	Positive charged surface: 201.923	Negative charged surface: 156.737	Volume: 160.875
Hydrophobic surface: 206.046	Hydrophilic surface: 152.614

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

search links for this molecule:

Parent related molecule:

MMs01533591
ENAMINE-ZINC04205248