NCID-ZINC05464391

MMsINC code: MMs02464677

• Type: Neutral
• Formula: C₁₆H₁₄N₈O₇S
• SMILES: S(c1c2nonc2c([N+](=O)[O-])cc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C16H14N8O7S/c17-16-19-13-10(18-4-23(13)15-12(27)11(26)6(3-25)30-15)14(20-16)32-7-2-1-5(24(28)29)8-9(7)22-31-21-8/h1-2,4,6,11-12,15,25-27H,3H2,(H2,17,19,20)/t6-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=149.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.403 g/mol
• logS: -5.65456
• SlogP: -0.2889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646543
• Sterimol/B1: 2.8348
• Sterimol/B2: 3.86417
• Sterimol/B3: 4.28717
• Sterimol/B4: 5.46357
• Sterimol/L: 19.4834

Surface and Volume Properties

• Accessible surface: 655.328
• Positive charged surface: 395.123
• Negative charged surface: 260.205
• Volume: 356.5
• Hydrophobic surface: 217.791
• Hydrophilic surface: 437.537

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0