PUBCHEM-ZINC03871052

MMsINC code: MMs03080173

• Type: Neutral
• Formula: C₁₅H₂₂N₈O₈S
• SMILES: S(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)NC(=O)C(N)CCC(=O)N
• InChI: InChI=1/C15H22N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25-26H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/t6-,7+,10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=76.3954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.455 g/mol
• logS: -1.86905
• SlogP: -3.9064
• Reactive groups: 0

Topological Properties

• Globularity: 0.149024
• Sterimol/B1: 4.47887
• Sterimol/B2: 4.83765
• Sterimol/B3: 5.80888
• Sterimol/B4: 6.82037
• Sterimol/L: 17.5043

Surface and Volume Properties

• Accessible surface: 703.54
• Positive charged surface: 469.037
• Negative charged surface: 234.503
• Volume: 374
• Hydrophobic surface: 177.987
• Hydrophilic surface: 525.553

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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