PUBCHEM-ZINC06359427

MMsINC code: MMs03685862

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₂S
• SMILES: S(CC(=O)NC1CCCC1)c1nnc(n1CC)CNC(=O)c1ccccc1C
• InChI: InChI=1/C20H27N5O2S/c1-3-25-17(12-21-19(27)16-11-7-4-8-14(16)2)23-24-20(25)28-13-18(26)22-15-9-5-6-10-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26)

Potential Energy
Epot(MMFF94)=59.4003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.535 g/mol
• logS: -5.176
• SlogP: 3.22012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326066
• Sterimol/B1: 2.00058
• Sterimol/B2: 2.48954
• Sterimol/B3: 4.85599
• Sterimol/B4: 8.68197
• Sterimol/L: 21.8865

Surface and Volume Properties

• Accessible surface: 721.376
• Positive charged surface: 467.843
• Negative charged surface: 253.533
• Volume: 389.5
• Hydrophobic surface: 552.371
• Hydrophilic surface: 169.005

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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