NCID-ZINC01669733

MMsINC code: MMs02305790

• Type: Neutral
• Formula: C₁₀H₉NO₉S₃
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(S(O)(=O)=O)cc2N
• InChI: InChI=1/C10H9NO9S3/c11-9-3-5(21(12,13)14)2-8-7(9)1-6(22(15,16)17)4-10(8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=38.9175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.378 g/mol
• logS: -3.13385
• SlogP: -1.535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427307
• Sterimol/B1: 2.74803
• Sterimol/B2: 3.34856
• Sterimol/B3: 5.42058
• Sterimol/B4: 6.02872
• Sterimol/L: 13.991

Surface and Volume Properties

• Accessible surface: 501.184
• Positive charged surface: 176.258
• Negative charged surface: 313.855
• Volume: 255.125
• Hydrophobic surface: 101.839
• Hydrophilic surface: 399.345

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• 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