MMsINC Database Search


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MMsINC code: MMs00050898

Type: Neutral
Formula: C₁₀H₁₂OS

SMILES:

S(CC(=O)c1ccccc1)CC

InChI:

InChI=1/C10H12OS/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2009 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -3.00888	SlogP: 2.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0163559	Sterimol/B1: 2.37534	Sterimol/B2: 2.37579	Sterimol/B3: 3.67209
Sterimol/B4: 4.16398	Sterimol/L: 14.085

Surface and Volume Properties
Accessible surface: 403.185	Positive charged surface: 238.392	Negative charged surface: 164.794	Volume: 185.75
Hydrophobic surface: 313.787	Hydrophilic surface: 89.398

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.