MMsINC Database Search


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MMsINC code: MMs00721164

Type: Neutral
Formula: C₁₁H₁₅ClOS

SMILES:

Clc1ccc(OCCCCCS)cc1

InChI:

InChI=1/C11H15ClOS/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-14/h4-7,14H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3895 kcal/mol

Physical Properties
Molecular Weight: 230.759 g/mol	logS: -3.76332	SlogP: 3.8189	Reactive groups: 1

Topological Properties
Globularity: 0.0185932	Sterimol/B1: 2.3744	Sterimol/B2: 2.3769	Sterimol/B3: 2.55373
Sterimol/B4: 5.29394	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 476.132	Positive charged surface: 265.935	Negative charged surface: 210.196	Volume: 224.25
Hydrophobic surface: 413.231	Hydrophilic surface: 62.901

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.