MMsINC Database Search


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MMsINC code: MMs02339543

Type: Neutral
Formula: C₉H₁₁ClS

SMILES:

ClCCSCc1ccccc1

InChI:

InChI=1/C9H11ClS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7197 kcal/mol

Physical Properties
Molecular Weight: 186.706 g/mol	logS: -3.1156	SlogP: 3.425	Reactive groups: 1

Topological Properties
Globularity: 0.0675766	Sterimol/B1: 2.46367	Sterimol/B2: 3.46579	Sterimol/B3: 3.61747
Sterimol/B4: 3.61797	Sterimol/L: 14.0652

Surface and Volume Properties
Accessible surface: 399.968	Positive charged surface: 209.029	Negative charged surface: 190.939	Volume: 181.25
Hydrophobic surface: 294.131	Hydrophilic surface: 105.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.