PUBCHEM-ZINC00665928

MMsINC code: MMs02723385

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₃S
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NC1CCCC1
• InChI: InChI=1/C18H28N2O3S/c1-14(2)13-19-24(22,23)17-10-7-15(8-11-17)9-12-18(21)20-16-5-3-4-6-16/h7-8,10-11,14,16,19H,3-6,9,12-13H2,1-2H3,(H,20,21)

Potential Energy
Epot(MMFF94)=14.7679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.499 g/mol
• logS: -2.99905
• SlogP: 2.61227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0335213
• Sterimol/B1: 2.01295
• Sterimol/B2: 2.8608
• Sterimol/B3: 4.49338
• Sterimol/B4: 7.13849
• Sterimol/L: 20.9604

Surface and Volume Properties

• Accessible surface: 653.069
• Positive charged surface: 433.673
• Negative charged surface: 219.396
• Volume: 350.125
• Hydrophobic surface: 498.167
• Hydrophilic surface: 154.902

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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