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MMsINC code: MMs00797965

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-16-18-4-6-19(7-5-18)21(24)22-10-11-23-12-14-25-15-13-23/h2-9H,10-16H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1724 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.95921	SlogP: 2.19862	Reactive groups: 0

Topological Properties
Globularity: 0.0192771	Sterimol/B1: 2.99941	Sterimol/B2: 3.0952	Sterimol/B3: 3.91794
Sterimol/B4: 4.919	Sterimol/L: 23.093

Surface and Volume Properties
Accessible surface: 704.206	Positive charged surface: 488.666	Negative charged surface: 215.54	Volume: 378.5
Hydrophobic surface: 588.405	Hydrophilic surface: 115.801

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:

MMs00797964
CHEMBRIDGE-ZINC04840663