CHEMDIV-ZINC01088058

MMsINC code: MMs00862494

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₆S
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C16H20N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h6-9,13-14H,2-5H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=15.3095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.41 g/mol
• logS: -3.11113
• SlogP: 1.3409
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573766
• Sterimol/B1: 2.8139
• Sterimol/B2: 2.81784
• Sterimol/B3: 4.56105
• Sterimol/B4: 7.09692
• Sterimol/L: 17.2537

Surface and Volume Properties

• Accessible surface: 592.959
• Positive charged surface: 358.716
• Negative charged surface: 234.244
• Volume: 316.5
• Hydrophobic surface: 381.574
• Hydrophilic surface: 211.385

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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