MMsINC Database Search


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MMsINC code: MMs03941707

Type: Neutral
Formula: C₁₄H₂₀OS

SMILES:

S(CCCCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C14H20OS/c1-3-5-6-11-16-13-9-7-12(8-10-13)14(15)4-2/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)=37.2842 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -4.47974	SlogP: 4.5616	Reactive groups: 0

Topological Properties
Globularity: 0.0154301	Sterimol/B1: 2.37573	Sterimol/B2: 2.3763	Sterimol/B3: 2.63428
Sterimol/B4: 6.53303	Sterimol/L: 17.3716

Surface and Volume Properties
Accessible surface: 511.82	Positive charged surface: 333.427	Negative charged surface: 178.393	Volume: 255.625
Hydrophobic surface: 400.41	Hydrophilic surface: 111.41

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.