IBS-ZINC01019157

MMsINC code: MMs01760287

• Type: Neutral
• Formula: C₂₉H₃₁N₃O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C29H31N3O5S/c1-29(2,3)22-12-8-20(9-13-22)25-24(27(34)28(35)32(25)18-19-7-6-16-30-17-19)26(33)21-10-14-23(15-11-21)38(36,37)31(4)5/h6-17,25,34H,18H2,1-5H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=122.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.649 g/mol
• logS: -6.3055
• SlogP: 4.7698
• Reactive groups: 1

Topological Properties

• Globularity: 0.128079
• Sterimol/B1: 2.4138
• Sterimol/B2: 3.88234
• Sterimol/B3: 5.39867
• Sterimol/B4: 10.8028
• Sterimol/L: 17.5539

Surface and Volume Properties

• Accessible surface: 776.092
• Positive charged surface: 505.151
• Negative charged surface: 270.941
• Volume: 498.75
• Hydrophobic surface: 552.853
• Hydrophilic surface: 223.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0