IBS-ZINC06645543

MMsINC code: MMs01959015

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(O)=O)C)c1ccccc1
• InChI: InChI=1/C15H20N2O5S/c1-11(15(19)20)16-14(18)12-6-5-9-17(10-12)23(21,22)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=34.1138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.4 g/mol
• logS: -2.10292
• SlogP: 0.6766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678602
• Sterimol/B1: 2.00695
• Sterimol/B2: 3.86833
• Sterimol/B3: 5.75658
• Sterimol/B4: 6.0751
• Sterimol/L: 17.1268

Surface and Volume Properties

• Accessible surface: 564.609
• Positive charged surface: 333.372
• Negative charged surface: 231.236
• Volume: 301.75
• Hydrophobic surface: 368.544
• Hydrophilic surface: 196.065

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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