MMsINC Database Search


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MMsINC code: MMs03943919

Type: Neutral
Formula: C₁₃H₁₈OS

SMILES:

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

InChI:

InChI=1/C13H18OS/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7742 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -4.27797	SlogP: 4.1715	Reactive groups: 0

Topological Properties
Globularity: 0.0169008	Sterimol/B1: 2.37649	Sterimol/B2: 2.51241	Sterimol/B3: 2.64732
Sterimol/B4: 5.92452	Sterimol/L: 16.4277

Surface and Volume Properties
Accessible surface: 480.164	Positive charged surface: 296.764	Negative charged surface: 183.4	Volume: 235.25
Hydrophobic surface: 381.213	Hydrophilic surface: 98.951

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.