CHEMDIV-ZINC04001675

MMsINC code: MMs00922156

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=15.51 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: 0.0872037
• Sterimol/B1: 2.1504
• Sterimol/B2: 4.21125
• Sterimol/B3: 4.38054
• Sterimol/B4: 8.23687
• Sterimol/L: 17.6619

Surface and Volume Properties

• Accessible surface: 664.382
• Positive charged surface: 423.344
• Negative charged surface: 241.038
• Volume: 363.75
• Hydrophobic surface: 455.159
• Hydrophilic surface: 209.223

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