MMsINC Database Search


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MMsINC code: MMs02230865

Type: Neutral
Formula: C₁₂H₁₄O₄S

SMILES:

Sc1c(cc(cc1C(O)=O)C(C)(C)C)C(O)=O

InChI:

InChI=1/C12H14O4S/c1-12(2,3)6-4-7(10(13)14)9(17)8(5-6)11(15)16/h4-5,17H,1-3H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7399 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -4.36124	SlogP: 2.6692	Reactive groups: 0

Topological Properties
Globularity: 0.117114	Sterimol/B1: 2.38771	Sterimol/B2: 4.85867	Sterimol/B3: 5.05652
Sterimol/B4: 6.49943	Sterimol/L: 11.369

Surface and Volume Properties
Accessible surface: 444.153	Positive charged surface: 270.656	Negative charged surface: 173.497	Volume: 227.875
Hydrophobic surface: 186.948	Hydrophilic surface: 257.205

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

MMs02230866
NCID-ZINC01570555