CHEMBLOCK-ZINC02867351

MMsINC code: MMs00533959

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₅S
• SMILES: s1c(ccc1C(=O)NC(CCCNC(=O)N)C(O)=O)C#CC(O)(C)C
• InChI: InChI=1/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-0.719371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.426 g/mol
• logS: -3.36344
• SlogP: 0.502008
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640401
• Sterimol/B1: 2.34118
• Sterimol/B2: 5.2654
• Sterimol/B3: 5.57018
• Sterimol/B4: 7.64641
• Sterimol/L: 17.04

Surface and Volume Properties

• Accessible surface: 674.796
• Positive charged surface: 405.466
• Negative charged surface: 269.33
• Volume: 335.25
• Hydrophobic surface: 334.135
• Hydrophilic surface: 340.661

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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