ANALYTICONDISCOVERY-ZINC04147242

MMsINC code: MMs00028969

• Type: Neutral
• Formula: C₂₉H₃₆N₄O₅S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H36N4O5S2/c1-18-6-8-20(9-7-18)40(37,38)33-27-32-26-21(13-25(36)31-16-19-5-4-12-30-15-19)28(2)11-10-24(35)29(3,17-34)23(28)14-22(26)39-27/h4-9,12,15,21,23-24,34-35H,10-11,13-14,16-17H2,1-3H3,(H,31,36)(H,32,33)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=192.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.762 g/mol
• logS: -5.04884
• SlogP: 4.03569
• Reactive groups: 0

Topological Properties

• Globularity: 0.153557
• Sterimol/B1: 2.24458
• Sterimol/B2: 2.54161
• Sterimol/B3: 7.7899
• Sterimol/B4: 13.3143
• Sterimol/L: 17.913

Surface and Volume Properties

• Accessible surface: 843.261
• Positive charged surface: 560.324
• Negative charged surface: 282.937
• Volume: 522.625
• Hydrophobic surface: 589
• Hydrophilic surface: 254.261

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0