PUBCHEM-ZINC06095210

MMsINC code: MMs03541270

• Type: Neutral
• Formula: C₁₂H₁₄N₂O₅S
• SMILES: S(=O)(=O)(NC1CCCNC1=O)c1ccccc1C(O)=O
• InChI: InChI=1/C12H14N2O5S/c15-11-9(5-3-7-13-11)14-20(18,19)10-6-2-1-4-8(10)12(16)17/h1-2,4,6,9,14H,3,5,7H2,(H,13,15)(H,16,17)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=36.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.319 g/mol
• logS: -1.91721
• SlogP: -0.0583
• Reactive groups: 0

Topological Properties

• Globularity: 0.227729
• Sterimol/B1: 2.38093
• Sterimol/B2: 3.59552
• Sterimol/B3: 5.96251
• Sterimol/B4: 6.19604
• Sterimol/L: 12.2197

Surface and Volume Properties

• Accessible surface: 461.526
• Positive charged surface: 284.498
• Negative charged surface: 177.028
• Volume: 246.375
• Hydrophobic surface: 269.596
• Hydrophilic surface: 191.93

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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