ANALYTICONDISCOVERY-ZINC04150041

MMsINC code: MMs00029309

• Type: Neutral
• Formula: C₂₈H₃₉N₃O₅S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)NC1CCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H39N3O5S2/c1-17-8-10-19(11-9-17)38(35,36)31-26-30-25-20(14-24(34)29-18-6-4-5-7-18)27(2)13-12-23(33)28(3,16-32)22(27)15-21(25)37-26/h8-11,18,20,22-23,32-33H,4-7,12-16H2,1-3H3,(H,29,34)(H,30,31)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=185.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.768 g/mol
• logS: -5.495
• SlogP: 4.11669
• Reactive groups: 0

Topological Properties

• Globularity: 0.144214
• Sterimol/B1: 2.30529
• Sterimol/B2: 2.49994
• Sterimol/B3: 7.59793
• Sterimol/B4: 13.9148
• Sterimol/L: 16.0851

Surface and Volume Properties

• Accessible surface: 800.435
• Positive charged surface: 538.437
• Negative charged surface: 261.999
• Volume: 508
• Hydrophobic surface: 578.987
• Hydrophilic surface: 221.448

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: 1
• Oprea's lead like rule: 0