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MMsINC code: MMs01297129

Type: Neutral
Formula: C₁₆H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NC(CN(CCC)CCC)(C)C)c1ccccc1

InChI:

InChI=1/C16H28N2O2S/c1-5-12-18(13-6-2)14-16(3,4)17-21(19,20)15-10-8-7-9-11-15/h7-11,17H,5-6,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1649 kcal/mol

Physical Properties
Molecular Weight: 312.478 g/mol	logS: -2.83313	SlogP: 2.8655	Reactive groups: 0

Topological Properties
Globularity: 0.20092	Sterimol/B1: 2.26405	Sterimol/B2: 3.60469	Sterimol/B3: 5.00023
Sterimol/B4: 8.95194	Sterimol/L: 13.9944

Surface and Volume Properties
Accessible surface: 553.603	Positive charged surface: 355.727	Negative charged surface: 197.876	Volume: 317.125
Hydrophobic surface: 419.601	Hydrophilic surface: 134.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01297130
ENAMINE-ZINC03179572