MMsINC Database Search


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MMsINC code: MMs00051902

Type: Neutral
Formula: C₁₁H₁₂OS

SMILES:

s1c(ccc1C#CCCC)C(=O)C

InChI:

InChI=1/C11H12OS/c1-3-4-5-6-10-7-8-11(13-10)9(2)12/h7-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6125 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -3.90979	SlogP: 3.10231	Reactive groups: 0

Topological Properties
Globularity: 0.0161451	Sterimol/B1: 2.37525	Sterimol/B2: 2.3766	Sterimol/B3: 2.9379
Sterimol/B4: 5.09741	Sterimol/L: 14.5534

Surface and Volume Properties
Accessible surface: 436.386	Positive charged surface: 243.641	Negative charged surface: 192.746	Volume: 201.375
Hydrophobic surface: 354.213	Hydrophilic surface: 82.173

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.