AURORAFEINCHEMIE-ZINC02130122

MMsINC code: MMs00451146

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃S
• SMILES: S(CCC1NC2(C3C1C(=O)N(C1CCCC1)C3=O)c1cc(ccc1NC2=O)C)C
• InChI: InChI=1/C22H27N3O3S/c1-12-7-8-15-14(11-12)22(21(28)23-15)18-17(16(24-22)9-10-29-2)19(26)25(20(18)27)13-5-3-4-6-13/h7-8,11,13,16-18,24H,3-6,9-10H2,1-2H3,(H,23,28)/t16-,17-,18+,22-/m1/s1

Potential Energy
Epot(MMFF94)=111.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.542 g/mol
• logS: -4.36433
• SlogP: 2.72262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0972155
• Sterimol/B1: 2.29691
• Sterimol/B2: 4.64279
• Sterimol/B3: 5.32741
• Sterimol/B4: 8.5436
• Sterimol/L: 16.6886

Surface and Volume Properties

• Accessible surface: 641.71
• Positive charged surface: 422.06
• Negative charged surface: 219.65
• Volume: 383.25
• Hydrophobic surface: 498.807
• Hydrophilic surface: 142.903

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