ANALYTICONDISCOVERY-ZINC04222073

MMsINC code: MMs00030525

• Type: Neutral
• Formula: C₃₂H₃₉N₃O₅S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1NC(=O)CS(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1/C32H39N3O5S2/c1-20(30(38)35(4)18-22-11-7-5-8-12-22)24-15-16-32(3)17-25-28(21(2)27(32)29(24)37)34-31(41-25)33-26(36)19-42(39,40)23-13-9-6-10-14-23/h5-14,20-21,24,27,29,37H,15-19H2,1-4H3,(H,33,34,36)/t20-,21-,24-,27+,29-,32-/m0/s1

Potential Energy
Epot(MMFF94)=139.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.812 g/mol
• logS: -7.04555
• SlogP: 5.16957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319439
• Sterimol/B1: 2.4263
• Sterimol/B2: 3.18555
• Sterimol/B3: 5.65901
• Sterimol/B4: 6.63476
• Sterimol/L: 28.5575

Surface and Volume Properties

• Accessible surface: 904.451
• Positive charged surface: 556.441
• Negative charged surface: 348.01
• Volume: 563.5
• Hydrophobic surface: 696.563
• Hydrophilic surface: 207.888

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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