PUBCHEM-ZINC06172914

MMsINC code: MMs03579677

• Type: Neutral
• Formula: C₂₂H₂₄N₅O₃S₃+
• SMILES: s1cc(nc1NC(=O)CSc1[n+](c2c([nH]1)cc(S(=O)(=O)N)cc2)CCCC)-c1ccccc1
• InChI: InChI=1/C22H23N5O3S3/c1-2-3-11-27-19-10-9-16(33(23,29)30)12-17(19)25-22(27)32-14-20(28)26-21-24-18(13-31-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11,14H2,1H3,(H3,23,24,26,28,29,30)/p+1

Potential Energy
Epot(MMFF94)=41.6108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.664 g/mol
• logS: -8.43113
• SlogP: 4.0236
• Reactive groups: 0

Topological Properties

• Globularity: 0.016072
• Sterimol/B1: 2.1793
• Sterimol/B2: 2.50182
• Sterimol/B3: 4.19844
• Sterimol/B4: 12.4176
• Sterimol/L: 22.3354

Surface and Volume Properties

• Accessible surface: 794.996
• Positive charged surface: 458.465
• Negative charged surface: 336.531
• Volume: 439
• Hydrophobic surface: 507.461
• Hydrophilic surface: 287.535

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1