MMsINC Database Search


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MMsINC code: MMs01580075

Type: Neutral
Formula: C₉H₈O₅S

SMILES:

S(=O)(CC(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C9H8O5S/c10-8(11)5-15(14)7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2826 kcal/mol

Physical Properties
Molecular Weight: 228.224 g/mol	logS: -1.64029	SlogP: 0.577	Reactive groups: 0

Topological Properties
Globularity: 0.0771582	Sterimol/B1: 2.42427	Sterimol/B2: 3.60406	Sterimol/B3: 3.8565
Sterimol/B4: 5.90068	Sterimol/L: 12.3532

Surface and Volume Properties
Accessible surface: 398.301	Positive charged surface: 220.069	Negative charged surface: 178.232	Volume: 183.875
Hydrophobic surface: 182.582	Hydrophilic surface: 215.719

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01580076
ENAMINE-ZINC05059741