NCID-ZINC03874158

MMsINC code: MMs02381653

• Type: Neutral
• Formula: C₂₃H₃₉N₅O₅S₂
• SMILES: S1SCC2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C1)C(C)C)CC(C)C)C(CC)C
• InChI: InChI=1/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=200.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.727 g/mol
• logS: -6.38289
• SlogP: 0.5672
• Reactive groups: 1

Topological Properties

• Globularity: 0.290039
• Sterimol/B1: 2.24881
• Sterimol/B2: 2.38239
• Sterimol/B3: 8.09192
• Sterimol/B4: 9.24646
• Sterimol/L: 15.4111

Surface and Volume Properties

• Accessible surface: 710.429
• Positive charged surface: 420.205
• Negative charged surface: 290.224
• Volume: 485.875
• Hydrophobic surface: 377.583
• Hydrophilic surface: 332.846

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0