MMsINC Database Search


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MMsINC code: MMs03943922

Type: Neutral
Formula: C₁₅H₂₂OS

SMILES:

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

InChI:

InChI=1/C15H22OS/c1-3-5-6-7-12-17-14-10-8-13(9-11-14)15(16)4-2/h8-11H,3-7,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2838 kcal/mol

Physical Properties
Molecular Weight: 250.406 g/mol	logS: -4.99496	SlogP: 4.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0138812	Sterimol/B1: 2.37505	Sterimol/B2: 2.3762	Sterimol/B3: 3.36289
Sterimol/B4: 5.96032	Sterimol/L: 18.3564

Surface and Volume Properties
Accessible surface: 537.98	Positive charged surface: 358.591	Negative charged surface: 179.389	Volume: 269
Hydrophobic surface: 425.807	Hydrophilic surface: 112.173

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.