NIH-ZINC06578215

MMsINC code: MMs02542611

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₅S₂
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1cccnc1
• InChI: InChI=1/C19H24N4O5S2/c20-29(25,26)17-7-5-15(6-8-17)9-11-22-19(24)16-3-2-12-23(14-16)30(27,28)18-4-1-10-21-13-18/h1,4-8,10,13,16H,2-3,9,11-12,14H2,(H,22,24)(H2,20,25,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=21.3543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.556 g/mol
• logS: -2.57771
• SlogP: 0.48857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0472323
• Sterimol/B1: 2.41152
• Sterimol/B2: 3.41462
• Sterimol/B3: 4.66383
• Sterimol/B4: 8.06634
• Sterimol/L: 20.2626

Surface and Volume Properties

• Accessible surface: 697.881
• Positive charged surface: 424.387
• Negative charged surface: 273.494
• Volume: 388.5
• Hydrophobic surface: 452.996
• Hydrophilic surface: 244.885

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0