MMsINC Database Search


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MMsINC code: MMs00733598

Type: Neutral
Formula: C₁₅H₂₃ClOS

SMILES:

Clc1ccc(OCCCCCCSC(C)C)cc1

InChI:

InChI=1/C15H23ClOS/c1-13(2)18-12-6-4-3-5-11-17-15-9-7-14(16)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3159 kcal/mol

Physical Properties
Molecular Weight: 286.867 g/mol	logS: -4.62293	SlogP: 5.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0174493	Sterimol/B1: 2.42813	Sterimol/B2: 2.90185	Sterimol/B3: 3.58364
Sterimol/B4: 4.8688	Sterimol/L: 21.3269

Surface and Volume Properties
Accessible surface: 594.823	Positive charged surface: 367.03	Negative charged surface: 227.792	Volume: 295.5
Hydrophobic surface: 519.452	Hydrophilic surface: 75.371

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.