ANALYTICONDISCOVERY-ZINC03841628

MMsINC code: MMs00028358

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₃S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)N1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O3S/c1-26-12-11-22(32)27(2,17-31)21(26)16-20-24(19(26)15-23(33)30-13-7-4-8-14-30)29-25(34-20)28-18-9-5-3-6-10-18/h3,5-6,9-10,19,21-22,31-32H,4,7-8,11-17H2,1-2H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=205.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.677 g/mol
• logS: -4.6718
• SlogP: 4.70477
• Reactive groups: 0

Topological Properties

• Globularity: 0.095972
• Sterimol/B1: 2.81562
• Sterimol/B2: 4.98385
• Sterimol/B3: 6.57927
• Sterimol/B4: 8.81815
• Sterimol/L: 16.1938

Surface and Volume Properties

• Accessible surface: 725.8
• Positive charged surface: 517.516
• Negative charged surface: 208.284
• Volume: 461.875
• Hydrophobic surface: 575.333
• Hydrophilic surface: 150.467

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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