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MMsINC code: MMs03196400

Type: Neutral
Formula: C₂₂H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC(NC(C1)(C)C)(C)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H31N3O3S/c1-21(2)13-18(14-22(3,4)24-21)23-20(26)15-25(5)29(27,28)19-11-10-16-8-6-7-9-17(16)12-19/h6-12,18,24H,13-15H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1953 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -4.97705	SlogP: 2.8857	Reactive groups: 0

Topological Properties
Globularity: 0.218761	Sterimol/B1: 3.48764	Sterimol/B2: 4.97352	Sterimol/B3: 5.52786
Sterimol/B4: 8.01324	Sterimol/L: 14.0845

Surface and Volume Properties
Accessible surface: 655.739	Positive charged surface: 431.296	Negative charged surface: 217.293	Volume: 405.25
Hydrophobic surface: 500.62	Hydrophilic surface: 155.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03196401
PUBCHEM-ZINC05065521