MMsINC Database Search


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MMsINC code: MMs00755355

Type: Neutral
Formula: C₁₃H₂₀OS

SMILES:

SCCCCOc1cc(cc(C)c1C)C

InChI:

InChI=1/C13H20OS/c1-10-8-11(2)12(3)13(9-10)14-6-4-5-7-15/h8-9,15H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7975 kcal/mol

Physical Properties
Molecular Weight: 224.368 g/mol	logS: -3.93557	SlogP: 3.70066	Reactive groups: 1

Topological Properties
Globularity: 0.0247548	Sterimol/B1: 1.969	Sterimol/B2: 2.51221	Sterimol/B3: 2.51437
Sterimol/B4: 7.70532	Sterimol/L: 15.8135

Surface and Volume Properties
Accessible surface: 502.57	Positive charged surface: 333.343	Negative charged surface: 169.227	Volume: 242.375
Hydrophobic surface: 445.682	Hydrophilic surface: 56.888

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.