MMsINC Database Search


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MMsINC code: MMs00047178

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

S(C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.78801	SlogP: 2.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0150006	Sterimol/B1: 2.37518	Sterimol/B2: 2.37549	Sterimol/B3: 2.52196
Sterimol/B4: 5.20009	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 382.438	Positive charged surface: 227.872	Negative charged surface: 154.565	Volume: 172.25
Hydrophobic surface: 298.106	Hydrophilic surface: 84.332

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.