IBS-ZINC01019156

MMsINC code: MMs01760283

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=112.378 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: 0.139732
• Sterimol/B1: 2.46888
• Sterimol/B2: 3.86035
• Sterimol/B3: 7.89071
• Sterimol/B4: 10.7713
• Sterimol/L: 18.5444

Surface and Volume Properties

• Accessible surface: 823.713
• Positive charged surface: 527.75
• Negative charged surface: 295.963
• Volume: 503.875
• Hydrophobic surface: 593.125
• Hydrophilic surface: 230.588

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