ANALYTICONDISCOVERY-ZINC04277984

MMsINC code: MMs00035498

• Type: Neutral
• Formula: C₂₁H₃₀N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)NC(C)C)C
• InChI: InChI=1/C21H30N6O5S/c1-13(2)24-21(30)26-8-9-27(33(3,31)32)18(12-26)20(29)25-17(19(22)28)10-14-11-23-16-7-5-4-6-15(14)16/h4-7,11,13,17-18,23H,8-10,12H2,1-3H3,(H2,22,28)(H,24,30)(H,25,29)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=77.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.574 g/mol
• logS: -2.75604
• SlogP: -0.25573
• Reactive groups: 0

Topological Properties

• Globularity: 0.112675
• Sterimol/B1: 2.89639
• Sterimol/B2: 3.44819
• Sterimol/B3: 5.08138
• Sterimol/B4: 9.69453
• Sterimol/L: 17.9641

Surface and Volume Properties

• Accessible surface: 712.677
• Positive charged surface: 466.272
• Negative charged surface: 243.46
• Volume: 432.5
• Hydrophobic surface: 475.155
• Hydrophilic surface: 237.522

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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