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MMsINC code: MMs02524395

Type: Ionized
Formula: C₁₉H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H31N3O3S/c1-14-7-9-16(10-8-14)26(24,25)22(6)13-17(23)20-15-11-18(2,3)21-19(4,5)12-15/h7-10,15,21H,11-13H2,1-6H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2663 kcal/mol

Physical Properties
Molecular Weight: 382.549 g/mol	logS: -3.5487	SlogP: 1.01472	Reactive groups: 0

Topological Properties
Globularity: 0.226738	Sterimol/B1: 2.39852	Sterimol/B2: 3.41399	Sterimol/B3: 5.70477
Sterimol/B4: 9.20641	Sterimol/L: 13.9479

Surface and Volume Properties
Accessible surface: 592.425	Positive charged surface: 403.933	Negative charged surface: 188.492	Volume: 379.75
Hydrophobic surface: 428.328	Hydrophilic surface: 164.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02524394
NIH-ZINC02847210