CHEMDIV-ZINC04668697

MMsINC code: MMs00940707

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₆S₂
• SMILES: S(CC(O)=O)c1ccc(S(=O)(=O)N2CCC(CC2)C)cc1NCC(O)=O
• InChI: InChI=1/C16H22N2O6S2/c1-11-4-6-18(7-5-11)26(23,24)12-2-3-14(25-10-16(21)22)13(8-12)17-9-15(19)20/h2-3,8,11,17H,4-7,9-10H2,1H3,(H,19,20)(H,21,22)

Potential Energy
Epot(MMFF94)=63.333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.492 g/mol
• logS: -3.37735
• SlogP: 1.7804
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601832
• Sterimol/B1: 2.37374
• Sterimol/B2: 5.20498
• Sterimol/B3: 5.41353
• Sterimol/B4: 8.00772
• Sterimol/L: 17.283

Surface and Volume Properties

• Accessible surface: 636.894
• Positive charged surface: 394.104
• Negative charged surface: 242.79
• Volume: 344.625
• Hydrophobic surface: 323.379
• Hydrophilic surface: 313.515

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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