NCID-ZINC01622837

MMsINC code: MMs02270402

• Type: Neutral
• Formula: C₁₈H₁₆N₂O₁₀S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)c(S(O)(=O)=O)ccc2NC(=O)c1cc(N)c(cc1)C
• InChI: InChI=1/C18H16N2O10S3/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)

Potential Energy
Epot(MMFF94)=128.791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.528 g/mol
• logS: -5.26431
• SlogP: 0.02572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381568
• Sterimol/B1: 3.07953
• Sterimol/B2: 3.62942
• Sterimol/B3: 4.85596
• Sterimol/B4: 6.45483
• Sterimol/L: 17.1157

Surface and Volume Properties

• Accessible surface: 657.569
• Positive charged surface: 283.816
• Negative charged surface: 363.246
• Volume: 373.875
• Hydrophobic surface: 268.58
• Hydrophilic surface: 388.989

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0