NCID-ZINC05618588

MMsINC code: MMs02480943

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₄S
• SMILES: S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)NC)CO
• InChI: InChI=1/C14H23N3O4S/c1-14(2,3)22-11-10(19)8(7-18)21-12(11)17-6-5-9(15-4)16-13(17)20/h5-6,8,10-12,18-19H,7H2,1-4H3,(H,15,16,20)/t8-,10+,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=82.8686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.421 g/mol
• logS: -2.14247
• SlogP: 0.532
• Reactive groups: 0

Topological Properties

• Globularity: 0.136473
• Sterimol/B1: 3.36405
• Sterimol/B2: 3.54587
• Sterimol/B3: 4.10581
• Sterimol/B4: 8.38088
• Sterimol/L: 14.09

Surface and Volume Properties

• Accessible surface: 541.474
• Positive charged surface: 408.432
• Negative charged surface: 133.042
• Volume: 303.25
• Hydrophobic surface: 346.702
• Hydrophilic surface: 194.772

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