NCID-ZINC05191220

MMsINC code: MMs02447414

• 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)=65.1263 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: 0.149655
• Sterimol/B1: 2.32382
• Sterimol/B2: 3.51232
• Sterimol/B3: 4.28006
• Sterimol/B4: 10.2647
• Sterimol/L: 13.9145

Surface and Volume Properties

• Accessible surface: 564.94
• Positive charged surface: 387.824
• Negative charged surface: 177.115
• Volume: 300.75
• Hydrophobic surface: 250.13
• Hydrophilic surface: 314.81

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