PUBCHEM-ZINC02568334

MMsINC code: MMs02902327

• Type: Neutral
• Formula: C₁₆H₁₁NO₉S₃
• SMILES: S(O)(=O)(=O)c1cc(N)c2c3c1ccc1c3c(cc2)c(S(O)(=O)=O)cc1S(O)(=O)=O
• InChI: InChI=1/C16H11NO9S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)

Potential Energy
Epot(MMFF94)=122.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.46 g/mol
• logS: -6.34111
• SlogP: 0.2092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230999
• Sterimol/B1: 2.49876
• Sterimol/B2: 3.16321
• Sterimol/B3: 3.31403
• Sterimol/B4: 8.52891
• Sterimol/L: 14.8719

Surface and Volume Properties

• Accessible surface: 567.331
• Positive charged surface: 200.071
• Negative charged surface: 335.487
• Volume: 319.625
• Hydrophobic surface: 181.142
• Hydrophilic surface: 386.189

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: 0