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MMsINC code: MMs01704818

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCCC

InChI:

InChI=1/C21H28N2O2S/c1-2-3-18-26(24,25)23-16-14-22(15-17-23)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5217 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.10131	SlogP: 3.619	Reactive groups: 0

Topological Properties
Globularity: 0.135777	Sterimol/B1: 2.77957	Sterimol/B2: 5.6246	Sterimol/B3: 5.8098
Sterimol/B4: 5.89647	Sterimol/L: 15.9794

Surface and Volume Properties
Accessible surface: 646.12	Positive charged surface: 419.712	Negative charged surface: 226.409	Volume: 371.5
Hydrophobic surface: 566.161	Hydrophilic surface: 79.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01704819
ENAMINE-ZINC06848208