CHEMDIV-ZINC05008317

MMsINC code: MMs00978484

• Type: Ionized
• Formula: C₂₂H₃₄N₄O₂S+2
• SMILES: S(CC(=O)NCCC[NH+]1CC[NH+](CC1)CCC)C1=CC(=O)N(c2c1cccc2)C
• InChI: InChI=1/C22H32N4O2S/c1-3-10-25-12-14-26(15-13-25)11-6-9-23-21(27)17-29-20-16-22(28)24(2)19-8-5-4-7-18(19)20/h4-5,7-8,16H,3,6,9-15,17H2,1-2H3,(H,23,27)/p+2

Potential Energy
Epot(MMFF94)=108.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.606 g/mol
• logS: -3.96579
• SlogP: -0.5632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342766
• Sterimol/B1: 2.97571
• Sterimol/B2: 3.00228
• Sterimol/B3: 4.795
• Sterimol/B4: 7.47513
• Sterimol/L: 22.1635

Surface and Volume Properties

• Accessible surface: 755.982
• Positive charged surface: 575.251
• Negative charged surface: 180.73
• Volume: 429.25
• Hydrophobic surface: 572.006
• Hydrophilic surface: 183.976

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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