ANALYTICONDISCOVERY-ZINC03839334

MMsINC code: MMs00026519

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₅S
• SMILES: s1cccc1CC(=O)N1C2C(NC(=O)C3N(CC(NC(=O)COC)C3)C2=O)CC1
• InChI: InChI=1/C19H24N4O5S/c1-28-10-15(24)20-11-7-14-18(26)21-13-4-5-22(17(13)19(27)23(14)9-11)16(25)8-12-3-2-6-29-12/h2-3,6,11,13-14,17H,4-5,7-10H2,1H3,(H,20,24)(H,21,26)/t11-,13-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=187.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.49 g/mol
• logS: -2.69758
• SlogP: -0.87803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422423
• Sterimol/B1: 2.83163
• Sterimol/B2: 3.98896
• Sterimol/B3: 4.31242
• Sterimol/B4: 8.99174
• Sterimol/L: 17.9267

Surface and Volume Properties

• Accessible surface: 675.84
• Positive charged surface: 471.366
• Negative charged surface: 204.475
• Volume: 371.5
• Hydrophobic surface: 530.489
• Hydrophilic surface: 145.351

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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