NCID-ZINC05957145

MMsINC code: MMs02513719

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₈S₄
• SMILES: S(SCC(N)C(O)=O)C(C(SSCC(N)C(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C10H16N2O8S4/c11-3(7(13)14)1-21-23-5(9(17)18)6(10(19)20)24-22-2-4(12)8(15)16/h3-6H,1-2,11-12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t3-,4-,5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=53.9368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.508 g/mol
• logS: -3.14798
• SlogP: -0.5206
• Reactive groups: 1

Topological Properties

• Globularity: 0.0899175
• Sterimol/B1: 3.32104
• Sterimol/B2: 4.43479
• Sterimol/B3: 4.86229
• Sterimol/B4: 6.59596
• Sterimol/L: 15.2527

Surface and Volume Properties

• Accessible surface: 579.67
• Positive charged surface: 280.389
• Negative charged surface: 299.28
• Volume: 318.75
• Hydrophobic surface: 98.2987
• Hydrophilic surface: 481.3713

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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