MMsINC Database Search


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MMsINC code: MMs00329098

Type: Neutral
Formula: C₈H₁₀O₂S

SMILES:

s1cccc1CC(C(O)=O)C

InChI:

InChI=1/C8H10O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6766 kcal/mol

Physical Properties
Molecular Weight: 170.232 g/mol	logS: -1.30611	SlogP: 2.01127	Reactive groups: 0

Topological Properties
Globularity: 0.109316	Sterimol/B1: 1.969	Sterimol/B2: 2.66654	Sterimol/B3: 3.44397
Sterimol/B4: 5.21975	Sterimol/L: 11.7723

Surface and Volume Properties
Accessible surface: 351.837	Positive charged surface: 188.314	Negative charged surface: 163.524	Volume: 159.375
Hydrophobic surface: 242.62	Hydrophilic surface: 109.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00329099
ASINEX-ZINC04384400