CHEMDIV-ZINC04001676

MMsINC code: MMs00922158

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₅S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C19H22N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h6-11,15-16H,2-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=23.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.474 g/mol
• logS: -4.15842
• SlogP: 2.41532
• Reactive groups: 0

Topological Properties

• Globularity: 0.136282
• Sterimol/B1: 2.38164
• Sterimol/B2: 2.83886
• Sterimol/B3: 5.71
• Sterimol/B4: 8.78006
• Sterimol/L: 15.3953

Surface and Volume Properties

• Accessible surface: 652.471
• Positive charged surface: 416.664
• Negative charged surface: 235.807
• Volume: 362.25
• Hydrophobic surface: 446.531
• Hydrophilic surface: 205.94

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1