MMsINC Database Search


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MMsINC code: MMs02139094

Type: Neutral
Formula: C₁₁H₁₄OS

SMILES:

s1cccc1C(=O)C1CCCCC1

InChI:

InChI=1/C11H14OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6561 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -3.35098	SlogP: 3.5111	Reactive groups: 0

Topological Properties
Globularity: 0.100441	Sterimol/B1: 3.30485	Sterimol/B2: 3.31392	Sterimol/B3: 3.61328
Sterimol/B4: 3.63785	Sterimol/L: 12.5678

Surface and Volume Properties
Accessible surface: 391.699	Positive charged surface: 232.749	Negative charged surface: 158.95	Volume: 193
Hydrophobic surface: 364.401	Hydrophilic surface: 27.298

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.