MMsINC Database Search


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MMsINC code: MMs02673402

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(Cc1ccccc1)CC(C(OC)=O)C

InChI:

InChI=1/C12H16O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.187 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.84218	SlogP: 2.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0475484	Sterimol/B1: 1.969	Sterimol/B2: 2.33724	Sterimol/B3: 3.98049
Sterimol/B4: 5.32421	Sterimol/L: 16.4135

Surface and Volume Properties
Accessible surface: 475.284	Positive charged surface: 325.181	Negative charged surface: 150.102	Volume: 227.75
Hydrophobic surface: 395.45	Hydrophilic surface: 79.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.