NCID-ZINC01687230

MMsINC code: MMs02319937

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₆S₃
• SMILES: S(O)(=O)(=O)c1c2c(ccc1)c(S(O)(=O)=O)ccc2N1C(=CC(N=C1S)(C)C)C
• InChI: InChI=1/C17H18N2O6S3/c1-10-9-17(2,3)18-16(26)19(10)12-7-8-13(27(20,21)22)11-5-4-6-14(15(11)12)28(23,24)25/h4-9H,1-3H3,(H,18,26)(H,20,21,22)(H,23,24,25)

Potential Energy
Epot(MMFF94)=242.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.537 g/mol
• logS: -5.98018
• SlogP: 1.99
• Reactive groups: 0

Topological Properties

• Globularity: 0.141844
• Sterimol/B1: 2.30422
• Sterimol/B2: 4.38149
• Sterimol/B3: 5.63198
• Sterimol/B4: 7.36379
• Sterimol/L: 14.4708

Surface and Volume Properties

• Accessible surface: 575.248
• Positive charged surface: 295.882
• Negative charged surface: 274.792
• Volume: 344.75
• Hydrophobic surface: 328.51
• Hydrophilic surface: 246.738

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1