MMsINC Database Search


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MMsINC code: MMs02250492

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

s1c(ccc1C)C(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1365 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.5342	SlogP: 3.03932	Reactive groups: 0

Topological Properties
Globularity: 0.026872	Sterimol/B1: 2.37593	Sterimol/B2: 2.51135	Sterimol/B3: 2.80509
Sterimol/B4: 4.89401	Sterimol/L: 13.139

Surface and Volume Properties
Accessible surface: 379.486	Positive charged surface: 222.795	Negative charged surface: 156.691	Volume: 171.75
Hydrophobic surface: 323.363	Hydrophilic surface: 56.123

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.