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MMsINC code: MMs03891593

Type: Neutral
Formula: C₁₇H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCN1CCCCC1)c1ccc(cc1)CCCC

InChI:

InChI=1/C17H28N2O2S/c1-2-3-7-16-8-10-17(11-9-16)22(20,21)18-12-15-19-13-5-4-6-14-19/h8-11,18H,2-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1652 kcal/mol

Physical Properties
Molecular Weight: 324.489 g/mol	logS: -3.89448	SlogP: 2.79337	Reactive groups: 0

Topological Properties
Globularity: 0.0530063	Sterimol/B1: 3.29971	Sterimol/B2: 3.75497	Sterimol/B3: 4.11801
Sterimol/B4: 7.15028	Sterimol/L: 18.7095

Surface and Volume Properties
Accessible surface: 619.344	Positive charged surface: 441.959	Negative charged surface: 177.385	Volume: 329
Hydrophobic surface: 512.941	Hydrophilic surface: 106.403

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

MMs03891594
PUBCHEM-ZINC06890851