MMsINC Database Search


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MMsINC code: MMs02867881

Type: Neutral
Formula: C₉H₁₂O₃S

SMILES:

S(Oc1cc(ccc1C)C)(=O)(=O)C

InChI:

InChI=1/C9H12O3S/c1-7-4-5-8(2)9(6-7)12-13(3,10)11/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5116 kcal/mol

Physical Properties
Molecular Weight: 200.258 g/mol	logS: -2.29274	SlogP: 1.64184	Reactive groups: 0

Topological Properties
Globularity: 0.0937351	Sterimol/B1: 2.69163	Sterimol/B2: 3.09963	Sterimol/B3: 3.2819
Sterimol/B4: 6.19627	Sterimol/L: 10.8314

Surface and Volume Properties
Accessible surface: 380.34	Positive charged surface: 198.979	Negative charged surface: 181.361	Volume: 181.125
Hydrophobic surface: 310.007	Hydrophilic surface: 70.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.