IBS-ZINC02133434

MMsINC code: MMs01793468

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C)C(O)=O)C
• InChI: InChI=1/C16H19N3O5S/c1-9(13(20)17-12(15(22)23)7-8-25-2)19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=50.3844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -3.52118
• SlogP: 1.3853
• Reactive groups: 0

Topological Properties

• Globularity: 0.082209
• Sterimol/B1: 2.2533
• Sterimol/B2: 4.43072
• Sterimol/B3: 5.68099
• Sterimol/B4: 6.51537
• Sterimol/L: 16.8874

Surface and Volume Properties

• Accessible surface: 604.016
• Positive charged surface: 348.436
• Negative charged surface: 255.58
• Volume: 323.125
• Hydrophobic surface: 364.635
• Hydrophilic surface: 239.381

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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