ANALYTICONDISCOVERY-ZINC04221457

MMsINC code: MMs00029804

• Type: Ionized
• Formula: C₂₂H₃₀N₄O₈S-2
• SMILES: S(CC(=O)NC1CC(N(C1)C(=O)CCCC(=O)N1CC(NC(=O)C2CC2)CC1C(=O)[O-])C(=O)[O-])C
• InChI: InChI=1/C22H32N4O8S/c1-35-11-17(27)23-13-7-15(21(31)32)25(9-13)18(28)3-2-4-19(29)26-10-14(8-16(26)22(33)34)24-20(30)12-5-6-12/h12-16H,2-11H2,1H3,(H,23,27)(H,24,30)(H,31,32)(H,33,34)/p-2/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=79.1902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.568 g/mol
• logS: -2.54899
• SlogP: -3.3991
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356371
• Sterimol/B1: 2.64052
• Sterimol/B2: 3.66651
• Sterimol/B3: 4.23569
• Sterimol/B4: 10.714
• Sterimol/L: 19.9035

Surface and Volume Properties

• Accessible surface: 829.781
• Positive charged surface: 494.787
• Negative charged surface: 334.995
• Volume: 456.5
• Hydrophobic surface: 475.424
• Hydrophilic surface: 354.357

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0