MMsINC Database Search


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MMsINC code: MMs00755350

Type: Neutral
Formula: C₁₂H₁₇ClOS

SMILES:

Clc1ccccc1OCCCCCCS

InChI:

InChI=1/C12H17ClOS/c13-11-7-3-4-8-12(11)14-9-5-1-2-6-10-15/h3-4,7-8,15H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3443 kcal/mol

Physical Properties
Molecular Weight: 244.786 g/mol	logS: -3.96509	SlogP: 4.209	Reactive groups: 1

Topological Properties
Globularity: 0.0172865	Sterimol/B1: 2.37412	Sterimol/B2: 2.37639	Sterimol/B3: 2.55313
Sterimol/B4: 6.50238	Sterimol/L: 17.4629

Surface and Volume Properties
Accessible surface: 504.467	Positive charged surface: 294.634	Negative charged surface: 209.834	Volume: 241.375
Hydrophobic surface: 447.248	Hydrophilic surface: 57.219

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.