MMsINC Database Search


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MMsINC code: MMs02137901

Type: Neutral
Formula: C₁₀H₁₀O₄S

SMILES:

S(CCC(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9692 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.25344	SlogP: 1.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0127389	Sterimol/B1: 2.37311	Sterimol/B2: 2.37703	Sterimol/B3: 2.97608
Sterimol/B4: 6.40659	Sterimol/L: 13.3765

Surface and Volume Properties
Accessible surface: 418.069	Positive charged surface: 233.518	Negative charged surface: 184.552	Volume: 196
Hydrophobic surface: 208.887	Hydrophilic surface: 209.182

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02137902
MAYBRIDGE-ZINC00133975