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MMsINC code: MMs01289850

Type: Ionized
Formula: C₂₄H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NC(C[NH2+]C(c1ccccc1)c1ccccc1)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O2S/c1-19-14-16-22(17-15-19)29(27,28)26-24(2,3)18-25-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23,25-26H,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9667 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -5.62955	SlogP: 3.50042	Reactive groups: 0

Topological Properties
Globularity: 0.168461	Sterimol/B1: 4.84191	Sterimol/B2: 5.00852	Sterimol/B3: 5.34378
Sterimol/B4: 6.80168	Sterimol/L: 16.2262

Surface and Volume Properties
Accessible surface: 681.981	Positive charged surface: 405.935	Negative charged surface: 276.046	Volume: 416.375
Hydrophobic surface: 602.608	Hydrophilic surface: 79.373

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:

MMs01289849
ENAMINE-ZINC03077194