NCID-ZINC05542836

MMsINC code: MMs02472803

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₄S₂
• SMILES: S(CCC(N)C(=O)NCCNc1c2c(C(=O)c3c(cccc3)C2=O)c(NCCNC(=O)C(N)CCSC)cc1)C
• InChI: InChI=1/C28H38N6O4S2/c1-39-15-9-19(29)27(37)33-13-11-31-21-7-8-22(32-12-14-34-28(38)20(30)10-16-40-2)24-23(21)25(35)17-5-3-4-6-18(17)26(24)36/h3-8,19-20,31-32H,9-16,29-30H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=165.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.782 g/mol
• logS: -5.59308
• SlogP: 1.679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283688
• Sterimol/B1: 2.24071
• Sterimol/B2: 2.4791
• Sterimol/B3: 6.07995
• Sterimol/B4: 16.0978
• Sterimol/L: 24.0468

Surface and Volume Properties

• Accessible surface: 997.167
• Positive charged surface: 642.935
• Negative charged surface: 354.232
• Volume: 554.125
• Hydrophobic surface: 659.816
• Hydrophilic surface: 337.351

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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