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MMsINC code: MMs00894958

Type: Ionized
Formula: C₂₁H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5585 kcal/mol

Physical Properties
Molecular Weight: 373.541 g/mol	logS: -5.06696	SlogP: 2.47422	Reactive groups: 0

Topological Properties
Globularity: 0.149842	Sterimol/B1: 2.40833	Sterimol/B2: 5.32136	Sterimol/B3: 5.88055
Sterimol/B4: 6.05244	Sterimol/L: 15.9881

Surface and Volume Properties
Accessible surface: 626.942	Positive charged surface: 404.29	Negative charged surface: 222.652	Volume: 379.375
Hydrophobic surface: 511.537	Hydrophilic surface: 115.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00894957
CHEMDIV-ZINC02939740