NCID-ZINC05191230

MMsINC code: MMs02447416

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₅S
• SMILES: S(C(N1C=CC(=NC1=O)N)C(O)C(O)C(O)CO)CC(C)C
• InChI: InChI=1/C13H23N3O5S/c1-7(2)6-22-12(11(20)10(19)8(18)5-17)16-4-3-9(14)15-13(16)21/h3-4,7-8,10-12,17-20H,5-6H2,1-2H3,(H2,14,15,21)/t8-,10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=82.7694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.409 g/mol
• logS: -1.30102
• SlogP: -0.9168
• Reactive groups: 0

Topological Properties

• Globularity: 0.126508
• Sterimol/B1: 2.54636
• Sterimol/B2: 3.18601
• Sterimol/B3: 4.41278
• Sterimol/B4: 8.461
• Sterimol/L: 15.0889

Surface and Volume Properties

• Accessible surface: 547.279
• Positive charged surface: 349.567
• Negative charged surface: 197.712
• Volume: 299.5
• Hydrophobic surface: 208.378
• Hydrophilic surface: 338.901

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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