AURORAFEINCHEMIE-ZINC04352887

MMsINC code: MMs00469580

• Type: Neutral
• Formula: C₃₆H₃₂N₂O₄S₂
• SMILES: S(=O)(=O)(NC(C(NS(=O)(=O)c1ccc(cc1)C)c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2)c1ccc(cc1)C
• InChI: InChI=1/C36H32N2O4S2/c1-25-11-19-33(20-12-25)43(39,40)37-35(31-17-15-27-7-3-5-9-29(27)23-31)36(32-18-16-28-8-4-6-10-30(28)24-32)38-44(41,42)34-21-13-26(2)14-22-34/h3-24,35-38H,1-2H3/t35-,36+

Potential Energy
Epot(MMFF94)=100.325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.794 g/mol
• logS: -11.0946
• SlogP: 7.54024
• Reactive groups: 0

Topological Properties

• Globularity: 0.188197
• Sterimol/B1: 2.49365
• Sterimol/B2: 2.57375
• Sterimol/B3: 6.99222
• Sterimol/B4: 12.257
• Sterimol/L: 18.4324

Surface and Volume Properties

• Accessible surface: 821.197
• Positive charged surface: 446.424
• Negative charged surface: 365.622
• Volume: 577.375
• Hydrophobic surface: 699.696
• Hydrophilic surface: 121.501

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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