CHEMSTAR-ZINC04109044

MMsINC code: MMs01103427

• Type: Neutral
• Formula: C₁₇H₁₇N₇O₅S₄
• SMILES: s1c(nnc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N/OC)\c2nc(sc2)N)C=1C(O)=O)C
• InChI: InChI=1/C17H17N7O5S4/c1-6-21-22-17(33-6)32-4-7-3-30-14-10(13(26)24(14)11(7)15(27)28)20-12(25)9(23-29-2)8-5-31-16(18)19-8/h5,10,14H,3-4H2,1-2H3,(H2,18,19)(H,20,25)(H,27,28)/b23-9+/t10-,14+/m1/s1

Potential Energy
Epot(MMFF94)=134.176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.631 g/mol
• logS: -5.99499
• SlogP: 0.76662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344248
• Sterimol/B1: 4.1729
• Sterimol/B2: 4.72758
• Sterimol/B3: 5.5883
• Sterimol/B4: 5.64302
• Sterimol/L: 23.6549

Surface and Volume Properties

• Accessible surface: 778.521
• Positive charged surface: 407.317
• Negative charged surface: 345.376
• Volume: 417.25
• Hydrophobic surface: 398.309
• Hydrophilic surface: 380.212

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0