NCID-ZINC05010474

MMsINC code: MMs02427399

• Type: Neutral
• Formula: C₂₂H₁₇N₃O₁₂S₃
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1c3c(cccc3)c(S(O)(=O)=O)cc1)c(NCC(O)=O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C22H17N3O12S3/c26-19(27)10-23-16-9-12(38(29,30)31)7-11-8-18(40(35,36)37)21(22(28)20(11)16)25-24-15-5-6-17(39(32,33)34)14-4-2-1-3-13(14)15/h1-9,23,28H,10H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b25-24+

Potential Energy
Epot(MMFF94)=122.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.585 g/mol
• logS: -6.614
• SlogP: 1.6535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0119832
• Sterimol/B1: 3.06362
• Sterimol/B2: 3.442
• Sterimol/B3: 4.52158
• Sterimol/B4: 10.7648
• Sterimol/L: 19.9856

Surface and Volume Properties

• Accessible surface: 776.626
• Positive charged surface: 326.483
• Negative charged surface: 428.001
• Volume: 449.125
• Hydrophobic surface: 325.151
• Hydrophilic surface: 451.475

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0