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MMsINC code: MMs01358083

Type: Neutral
Formula: C₁₀H₁₀O₄S

SMILES:

S(C(O)C(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7826 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.3557	SlogP: 1.0055	Reactive groups: 0

Topological Properties
Globularity: 0.0226686	Sterimol/B1: 2.76032	Sterimol/B2: 2.91752	Sterimol/B3: 3.42921
Sterimol/B4: 4.43429	Sterimol/L: 15.0513

Surface and Volume Properties
Accessible surface: 419.53	Positive charged surface: 228.711	Negative charged surface: 190.819	Volume: 199.875
Hydrophobic surface: 229.772	Hydrophilic surface: 189.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01358084
ENAMINE-ZINC03300096