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MMsINC code: MMs01075624

Type: Neutral
Formula: C₁₂H₁₄O₇S

SMILES:

S(=O)(=O)(Cc1ccc(OC)cc1)C(CC(O)=O)C(O)=O

InChI:

InChI=1/C12H14O7S/c1-19-9-4-2-8(3-5-9)7-20(17,18)10(12(15)16)6-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1219 kcal/mol

Physical Properties
Molecular Weight: 302.303 g/mol	logS: -1.39359	SlogP: 0.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0649376	Sterimol/B1: 3.08048	Sterimol/B2: 3.6345	Sterimol/B3: 4.15041
Sterimol/B4: 5.51269	Sterimol/L: 14.8435

Surface and Volume Properties
Accessible surface: 496.226	Positive charged surface: 307.14	Negative charged surface: 189.086	Volume: 248.75
Hydrophobic surface: 284.608	Hydrophilic surface: 211.618

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01075625
CHEMSTAR-ZINC00544723