CHEMDIV-ZINC06919898

MMsINC code: MMs01062941

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₂S
• SMILES: S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCCCCC)Cc1ccc(cc1)C
• InChI: InChI=1/C24H31N3O2S/c1-3-4-5-6-13-25-23(28)19-11-12-20-21(14-19)27-24(29)22(26-20)16-30-15-18-9-7-17(2)8-10-18/h7-12,14,22,26H,3-6,13,15-16H2,1-2H3,(H,25,28)(H,27,29)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=97.4296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.597 g/mol
• logS: -6.98674
• SlogP: 5.23752
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230167
• Sterimol/B1: 3.47144
• Sterimol/B2: 3.49611
• Sterimol/B3: 3.55914
• Sterimol/B4: 10.4292
• Sterimol/L: 23.0527

Surface and Volume Properties

• Accessible surface: 790.868
• Positive charged surface: 529.297
• Negative charged surface: 261.571
• Volume: 428
• Hydrophobic surface: 608.319
• Hydrophilic surface: 182.549

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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: 1