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MMsINC code: MMs01625984

Type: Ionized
Formula: C₂₁H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C21H28N2O2S/c1-2-6-18-9-11-21(12-10-18)26(24,25)22-20-13-15-23(16-14-20)17-19-7-4-3-5-8-19/h3-5,7-12,20,22H,2,6,13-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8011 kcal/mol

Physical Properties
Molecular Weight: 373.541 g/mol	logS: -4.921	SlogP: 2.43127	Reactive groups: 0

Topological Properties
Globularity: 0.0579674	Sterimol/B1: 2.373	Sterimol/B2: 3.69039	Sterimol/B3: 3.7435
Sterimol/B4: 7.68179	Sterimol/L: 21.2357

Surface and Volume Properties
Accessible surface: 673.976	Positive charged surface: 445.829	Negative charged surface: 228.146	Volume: 379.875
Hydrophobic surface: 557.665	Hydrophilic surface: 116.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01625983
ENAMINE-ZINC05597713