MMsINC Database Search


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MMsINC code: MMs00499475

Type: Neutral
Formula: C₁₁H₁₂O₄S

SMILES:

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

InChI:

InChI=1/C11H12O4S/c1-14-10(12)7-16-9-6-4-3-5-8(9)11(13)15-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5832 kcal/mol

Physical Properties
Molecular Weight: 240.279 g/mol	logS: -3.19618	SlogP: 1.7383	Reactive groups: 1

Topological Properties
Globularity: 0.0141989	Sterimol/B1: 2.37632	Sterimol/B2: 2.37717	Sterimol/B3: 3.82213
Sterimol/B4: 6.44719	Sterimol/L: 14.7229

Surface and Volume Properties
Accessible surface: 458.863	Positive charged surface: 318.931	Negative charged surface: 139.933	Volume: 219
Hydrophobic surface: 359.44	Hydrophilic surface: 99.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.