MMsINC Database Search


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MMsINC code: MMs02365363

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C11H14O2S/c1-11(2,10(12)13)8-6-4-5-7-9(8)14-3/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7495 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.84069	SlogP: 2.7707	Reactive groups: 0

Topological Properties
Globularity: 0.179532	Sterimol/B1: 3.67357	Sterimol/B2: 3.68904	Sterimol/B3: 4.60172
Sterimol/B4: 5.31762	Sterimol/L: 9.98492

Surface and Volume Properties
Accessible surface: 395.917	Positive charged surface: 229.693	Negative charged surface: 166.224	Volume: 203.25
Hydrophobic surface: 274.759	Hydrophilic surface: 121.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02365364
NCID-ZINC01757376