NCID-ZINC01733877

MMsINC code: MMs02356246

• Type: Neutral
• Formula: C₁₇H₁₅NO₉S₃
• SMILES: S(Oc1c2c(cc(S(O)(=O)=O)cc2N)cc(S(O)(=O)=O)c1)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24)

Potential Energy
Epot(MMFF94)=135.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.503 g/mol
• logS: -5.65503
• SlogP: 0.86012
• Reactive groups: 0

Topological Properties

• Globularity: 0.118859
• Sterimol/B1: 2.66053
• Sterimol/B2: 4.69996
• Sterimol/B3: 5.97682
• Sterimol/B4: 7.00492
• Sterimol/L: 15.2691

Surface and Volume Properties

• Accessible surface: 581.387
• Positive charged surface: 241.993
• Negative charged surface: 334.161
• Volume: 346.125
• Hydrophobic surface: 265.92
• Hydrophilic surface: 315.467

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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