ANALYTICONDISCOVERY-ZINC04151589

MMsINC code: MMs00029410

• Type: Neutral
• Formula: C₂₅H₃₂N₈O₅S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)c1n(nc(c1)C)C)C(=O)NC(Cc1ccccc1)C(=O)N)c1ncn(c1)C
• InChI: InChI=1/C25H32N8O5S/c1-16-11-21(32(3)29-16)25(36)33-10-9-18(30-39(37,38)22-14-31(2)15-27-22)13-20(33)24(35)28-19(23(26)34)12-17-7-5-4-6-8-17/h4-8,11,14-15,18-20,30H,9-10,12-13H2,1-3H3,(H2,26,34)(H,28,35)/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=257.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.648 g/mol
• logS: -3.49607
• SlogP: 0.34489
• Reactive groups: 0

Topological Properties

• Globularity: 0.170963
• Sterimol/B1: 4.03612
• Sterimol/B2: 5.00631
• Sterimol/B3: 5.7086
• Sterimol/B4: 6.12072
• Sterimol/L: 16.8425

Surface and Volume Properties

• Accessible surface: 734.493
• Positive charged surface: 488.437
• Negative charged surface: 246.057
• Volume: 488.25
• Hydrophobic surface: 532.01
• Hydrophilic surface: 202.483

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0