CHEMDIV-ZINC04919914

MMsINC code: MMs00967327

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₃S₂
• SMILES: s1nc2c(n1)cccc2S(=O)(=O)N1CC(CCC1)C(=O)NCc1cccnc1
• InChI: InChI=1/C18H19N5O3S2/c24-18(20-11-13-4-2-8-19-10-13)14-5-3-9-23(12-14)28(25,26)16-7-1-6-15-17(16)22-27-21-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,20,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=48.3296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.514 g/mol
• logS: -2.79938
• SlogP: 2.0698
• Reactive groups: 0

Topological Properties

• Globularity: 0.145329
• Sterimol/B1: 2.84334
• Sterimol/B2: 3.32477
• Sterimol/B3: 6.39315
• Sterimol/B4: 7.78004
• Sterimol/L: 15.3476

Surface and Volume Properties

• Accessible surface: 621.799
• Positive charged surface: 412.57
• Negative charged surface: 209.229
• Volume: 356.25
• Hydrophobic surface: 418.756
• Hydrophilic surface: 203.043

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1