PUBCHEM-ZINC04102182

MMsINC code: MMs03091676

• Type: Neutral
• Formula: C₂₁H₃₆N₄O₅S
• SMILES: SC(CCN1C(=O)CCC1=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)(C)C)C(=O)NC
• InChI: InChI=1/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14+,17+/m0/s1

Potential Energy
Epot(MMFF94)=73.8078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.608 g/mol
• logS: -4.15699
• SlogP: 0.6317
• Reactive groups: 1

Topological Properties

• Globularity: 0.0486698
• Sterimol/B1: 2.08904
• Sterimol/B2: 3.46217
• Sterimol/B3: 5.20792
• Sterimol/B4: 7.9546
• Sterimol/L: 20.9422

Surface and Volume Properties

• Accessible surface: 761.552
• Positive charged surface: 506.02
• Negative charged surface: 255.531
• Volume: 440.625
• Hydrophobic surface: 484.86
• Hydrophilic surface: 276.692

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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