ANALYTICONDISCOVERY-ZINC03841649

MMsINC code: MMs00028376

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₄S
• SMILES: s1c2c(nc1Nc1cccnc1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C24H34N4O4S/c1-23-7-6-19(30)24(2,14-29)18(23)12-17-21(16(23)11-20(31)26-9-10-32-3)28-22(33-17)27-15-5-4-8-25-13-15/h4-5,8,13,16,18-19,29-30H,6-7,9-12,14H2,1-3H3,(H,26,31)(H,27,28)/t16-,18+,19-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=217.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.626 g/mol
• logS: -2.90814
• SlogP: 2.84987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766661
• Sterimol/B1: 2.50365
• Sterimol/B2: 4.83542
• Sterimol/B3: 7.45546
• Sterimol/B4: 10.3952
• Sterimol/L: 15.68

Surface and Volume Properties

• Accessible surface: 738.598
• Positive charged surface: 570.26
• Negative charged surface: 168.338
• Volume: 443.5
• Hydrophobic surface: 542.944
• Hydrophilic surface: 195.654

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1