MMsINC Database Search


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MMsINC code: MMs00274285

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

s1c(ccc1C=O)CCCC

InChI:

InChI=1/C9H12OS/c1-2-3-4-8-5-6-9(7-10)11-8/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6893 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.74326	SlogP: 2.90317	Reactive groups: 1

Topological Properties
Globularity: 0.0782964	Sterimol/B1: 2.37594	Sterimol/B2: 3.36702	Sterimol/B3: 4.12017
Sterimol/B4: 4.14063	Sterimol/L: 13.1362

Surface and Volume Properties
Accessible surface: 379.637	Positive charged surface: 235.868	Negative charged surface: 143.769	Volume: 170.625
Hydrophobic surface: 291.865	Hydrophilic surface: 87.772

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.