NCID-ZINC01612658

MMsINC code: MMs02262955

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₆S
• SMILES: S(C)c1nc(nn1C1OC(CO)C(O)C(O)C1O)NC(=O)c1ccc(cc1)C
• InChI: InChI=1/C17H22N4O6S/c1-8-3-5-9(6-4-8)14(26)18-16-19-17(28-2)21(20-16)15-13(25)12(24)11(23)10(7-22)27-15/h3-6,10-13,15,22-25H,7H2,1-2H3,(H,18,20,26)/t10-,11-,12+,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=110.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.451 g/mol
• logS: -3.90823
• SlogP: -0.37138
• Reactive groups: 0

Topological Properties

• Globularity: 0.102858
• Sterimol/B1: 3.36673
• Sterimol/B2: 4.62361
• Sterimol/B3: 5.62593
• Sterimol/B4: 9.06568
• Sterimol/L: 16.9686

Surface and Volume Properties

• Accessible surface: 660.381
• Positive charged surface: 420.477
• Negative charged surface: 239.904
• Volume: 357
• Hydrophobic surface: 377.339
• Hydrophilic surface: 283.042

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1