NCID-ZINC05618590

MMsINC code: MMs02480945

• 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)=84.7933 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: 0.13992
• Sterimol/B1: 3.2259
• Sterimol/B2: 3.75048
• Sterimol/B3: 4.55951
• Sterimol/B4: 7.94809
• Sterimol/L: 13.9239

Surface and Volume Properties

• Accessible surface: 553.356
• Positive charged surface: 402.55
• Negative charged surface: 150.806
• Volume: 301.875
• Hydrophobic surface: 332.958
• Hydrophilic surface: 220.398

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