NCID-ZINC05496339

MMsINC code: MMs02467746

• Type: Neutral
• Formula: C₅H₁₁NO₉S₃
• SMILES: S(O)(=O)(=O)C1CC(S(O)(=O)=O)NC(S(O)(=O)=O)C1
• InChI: InChI=1/C5H11NO9S3/c7-16(8,9)3-1-4(17(10,11)12)6-5(2-3)18(13,14)15/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=58.7583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.339 g/mol
• logS: 0.26703
• SlogP: -3.6431
• Reactive groups: 0

Topological Properties

• Globularity: 0.206347
• Sterimol/B1: 3.06794
• Sterimol/B2: 3.18437
• Sterimol/B3: 3.66001
• Sterimol/B4: 6.5626
• Sterimol/L: 12.0656

Surface and Volume Properties

• Accessible surface: 427.281
• Positive charged surface: 179.58
• Negative charged surface: 247.701
• Volume: 205.5
• Hydrophobic surface: 75.2194
• Hydrophilic surface: 352.0616

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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