MMsINC Database Search


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MMsINC code: MMs03943921

Type: Neutral
Formula: C₁₄H₂₀OS

SMILES:

S(CCCCCC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H20OS/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12(2)15/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7576 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -4.79319	SlogP: 4.5616	Reactive groups: 0

Topological Properties
Globularity: 0.0151899	Sterimol/B1: 2.3753	Sterimol/B2: 2.51352	Sterimol/B3: 3.32008
Sterimol/B4: 5.31797	Sterimol/L: 17.5076

Surface and Volume Properties
Accessible surface: 516.029	Positive charged surface: 327.989	Negative charged surface: 188.04	Volume: 253.5
Hydrophobic surface: 414.561	Hydrophilic surface: 101.468

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.