NCID-ZINC05487694

MMsINC code: MMs02465727

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)Nc1ccccc1)CO
• InChI: InChI=1/C19H25N3O4S/c1-19(2,3)27-16-15(24)13(11-23)26-17(16)22-10-9-14(21-18(22)25)20-12-7-5-4-6-8-12/h4-10,13,15-17,23-24H,11H2,1-3H3,(H,20,21,25)/t13-,15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=120.807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -3.96633
• SlogP: 2.4247
• Reactive groups: 0

Topological Properties

• Globularity: 0.107719
• Sterimol/B1: 3.39057
• Sterimol/B2: 3.48104
• Sterimol/B3: 4.78283
• Sterimol/B4: 7.81401
• Sterimol/L: 16.0505

Surface and Volume Properties

• Accessible surface: 632.791
• Positive charged surface: 407.212
• Negative charged surface: 225.579
• Volume: 363
• Hydrophobic surface: 430.428
• Hydrophilic surface: 202.363

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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