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MMsINC code: MMs03732701

Type: Neutral
Formula: C₁₀H₁₀O₄S

SMILES:

S(C(C(O)=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C10H10O4S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4039 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.69873	SlogP: 1.95	Reactive groups: 0

Topological Properties
Globularity: 0.0891547	Sterimol/B1: 2.36397	Sterimol/B2: 3.23494	Sterimol/B3: 4.30256
Sterimol/B4: 5.94397	Sterimol/L: 11.1512

Surface and Volume Properties
Accessible surface: 404.865	Positive charged surface: 224.03	Negative charged surface: 180.835	Volume: 194.875
Hydrophobic surface: 199.398	Hydrophilic surface: 205.467

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03732702
PUBCHEM-ZINC06442692