MMsINC Database Search


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MMsINC code: MMs02673401

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S(Cc1ccccc1)CC(OC)=O

InChI:

InChI=1/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0149 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.75849	SlogP: 2.3592	Reactive groups: 1

Topological Properties
Globularity: 0.0614563	Sterimol/B1: 2.47445	Sterimol/B2: 3.61817	Sterimol/B3: 3.62069
Sterimol/B4: 3.82742	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 424.791	Positive charged surface: 278.563	Negative charged surface: 146.228	Volume: 192.5
Hydrophobic surface: 346.645	Hydrophilic surface: 78.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.