CHEMDIV-ZINC06919884

MMsINC code: MMs01062928

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₂S
• SMILES: S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCCCCC)Cc1ccccc1C
• InChI: InChI=1/C24H31N3O2S/c1-3-4-5-8-13-25-23(28)18-11-12-20-21(14-18)27-24(29)22(26-20)16-30-15-19-10-7-6-9-17(19)2/h6-7,9-12,14,22,26H,3-5,8,13,15-16H2,1-2H3,(H,25,28)(H,27,29)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=104.841 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: 0.0235523
• Sterimol/B1: 3.25962
• Sterimol/B2: 3.59649
• Sterimol/B3: 4.09961
• Sterimol/B4: 9.40863
• Sterimol/L: 23.0034

Surface and Volume Properties

• Accessible surface: 783.956
• Positive charged surface: 526.26
• Negative charged surface: 257.696
• Volume: 427.625
• Hydrophobic surface: 607.387
• Hydrophilic surface: 176.569

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