MMsINC Database Search


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MMsINC code: MMs01378094

Type: Neutral
Formula: C₁₆H₂₃NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCCC1)\C=C\c1ccccc1

InChI:

InChI=1/C16H23NO2S/c18-20(19,14-13-15-9-5-4-6-10-15)17-16-11-7-2-1-3-8-12-16/h4-6,9-10,13-14,16-17H,1-3,7-8,11-12H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8691 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -3.94105	SlogP: 3.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0822936	Sterimol/B1: 2.91272	Sterimol/B2: 3.5625	Sterimol/B3: 4.20915
Sterimol/B4: 6.89076	Sterimol/L: 15.0778

Surface and Volume Properties
Accessible surface: 521.818	Positive charged surface: 302.238	Negative charged surface: 219.58	Volume: 289.125
Hydrophobic surface: 438.67	Hydrophilic surface: 83.148

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.