CHEMBLOCK-ZINC04653836

MMsINC code: MMs00568105

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC1CC(NC(C1)(C)C)(C)C)c1ccc(cc1)C
• InChI: InChI=1/C21H33N3O3S/c1-15-8-10-17(11-9-15)28(26,27)24-12-6-7-18(24)19(25)22-16-13-20(2,3)23-21(4,5)14-16/h8-11,16,18,23H,6-7,12-14H2,1-5H3,(H,22,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=68.4197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.579 g/mol
• logS: -4.12547
• SlogP: 2.57352
• Reactive groups: 0

Topological Properties

• Globularity: 0.115841
• Sterimol/B1: 2.4151
• Sterimol/B2: 2.90933
• Sterimol/B3: 5.84885
• Sterimol/B4: 9.68732
• Sterimol/L: 16.7198

Surface and Volume Properties

• Accessible surface: 677.578
• Positive charged surface: 451.894
• Negative charged surface: 225.684
• Volume: 401.25
• Hydrophobic surface: 533.672
• Hydrophilic surface: 143.906

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1