CHEMBLOCK-ZINC04402008

MMsINC code: MMs00550089

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₅S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN)C
• InChI: InChI=1/C19H30N4O5S/c1-19(2,3)28-18(27)22-14(9-10-29-4)16(25)21-15(17(26)23-20)11-12-5-7-13(24)8-6-12/h5-8,14-15,24H,9-11,20H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=110.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.538 g/mol
• logS: -3.91369
• SlogP: 1.05577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858299
• Sterimol/B1: 3.57546
• Sterimol/B2: 4.62148
• Sterimol/B3: 4.91605
• Sterimol/B4: 8.7356
• Sterimol/L: 15.8092

Surface and Volume Properties

• Accessible surface: 712.627
• Positive charged surface: 449.696
• Negative charged surface: 262.931
• Volume: 402.75
• Hydrophobic surface: 391.948
• Hydrophilic surface: 320.679

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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