MMsINC Database Search


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MMsINC code: MMs00114739

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H23NO2S/c1-11-9-12(2)15(13(3)10-11)19(17,18)16-14-7-5-4-6-8-14/h9-10,14,16H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4989 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -3.48886	SlogP: 3.22286	Reactive groups: 0

Topological Properties
Globularity: 0.209018	Sterimol/B1: 2.29594	Sterimol/B2: 3.42506	Sterimol/B3: 5.39754
Sterimol/B4: 6.63192	Sterimol/L: 13.2398

Surface and Volume Properties
Accessible surface: 493.068	Positive charged surface: 325.57	Negative charged surface: 167.498	Volume: 277.375
Hydrophobic surface: 434.481	Hydrophilic surface: 58.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.