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MMsINC code: MMs01528362

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S(CC(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1751 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -3.34996	SlogP: 2.48014	Reactive groups: 0

Topological Properties
Globularity: 0.0180347	Sterimol/B1: 2.3789	Sterimol/B2: 2.51203	Sterimol/B3: 2.69788
Sterimol/B4: 5.30183	Sterimol/L: 13.4157

Surface and Volume Properties
Accessible surface: 404.693	Positive charged surface: 223.481	Negative charged surface: 181.212	Volume: 188.25
Hydrophobic surface: 269.026	Hydrophilic surface: 135.667

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

MMs01528363
ENAMINE-ZINC03887067