AURORAFEINCHEMIE-ZINC02726683

MMsINC code: MMs00455467

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃S
• SMILES: S(CCC1NC2(C3C1C(=O)N(C1CCCC1)C3=O)c1c(NC2=O)c(ccc1)C)C
• InChI: InChI=1/C22H27N3O3S/c1-12-6-5-9-14-18(12)23-21(28)22(14)17-16(15(24-22)10-11-29-2)19(26)25(20(17)27)13-7-3-4-8-13/h5-6,9,13,15-17,24H,3-4,7-8,10-11H2,1-2H3,(H,23,28)/t15-,16-,17+,22-/m1/s1

Potential Energy
Epot(MMFF94)=105.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.542 g/mol
• logS: -4.05088
• SlogP: 2.72262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950801
• Sterimol/B1: 3.45088
• Sterimol/B2: 3.4673
• Sterimol/B3: 6.97341
• Sterimol/B4: 8.13137
• Sterimol/L: 14.61

Surface and Volume Properties

• Accessible surface: 642.634
• Positive charged surface: 418.957
• Negative charged surface: 223.677
• Volume: 384.375
• Hydrophobic surface: 499.806
• Hydrophilic surface: 142.828

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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