IFLAB-ZINC01805656

MMsINC code: MMs01987071

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅S
• SMILES: S(=O)(=O)(N1CCCC1C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CCCC
• InChI: InChI=1/C20H22N2O5S/c1-2-3-11-21-15-9-10-17(13-6-4-7-14(18(13)15)19(21)23)28(26,27)22-12-5-8-16(22)20(24)25/h4,6-7,9-10,16H,2-3,5,8,11-12H2,1H3,(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=81.7312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.471 g/mol
• logS: -4.98724
• SlogP: 2.8378
• Reactive groups: 0

Topological Properties

• Globularity: 0.102622
• Sterimol/B1: 2.75128
• Sterimol/B2: 2.88343
• Sterimol/B3: 5.65309
• Sterimol/B4: 7.32538
• Sterimol/L: 17.4276

Surface and Volume Properties

• Accessible surface: 622.077
• Positive charged surface: 382.337
• Negative charged surface: 232.35
• Volume: 357.125
• Hydrophobic surface: 431.352
• Hydrophilic surface: 190.725

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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