SIAL-ZINC04517162

MMsINC code: MMs03916303

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₇S₃
• SMILES: s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m0/s1

Potential Energy
Epot(MMFF94)=175.58 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.589 g/mol
• logS: -5.27858
• SlogP: -1.5932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437619
• Sterimol/B1: 2.64651
• Sterimol/B2: 3.00134
• Sterimol/B3: 6.02279
• Sterimol/B4: 7.56271
• Sterimol/L: 22.2684

Surface and Volume Properties

• Accessible surface: 790.548
• Positive charged surface: 459.509
• Negative charged surface: 295.583
• Volume: 432.75
• Hydrophobic surface: 332.857
• Hydrophilic surface: 457.691

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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