ENAMINE-ZINC05072697

MMsINC code: MMs01583799

• Type: Neutral
• Formula: C₂₂H₂₅N₂O₃S+
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CC\[NH+]=C\C1CCC\C(=C\c2ccccc2)\C1=O
• InChI: InChI=1/C22H24N2O3S/c23-28(26,27)21-11-9-17(10-12-21)13-14-24-16-20-8-4-7-19(22(20)25)15-18-5-2-1-3-6-18/h1-3,5-6,9-12,15-16,20H,4,7-8,13-14H2,(H2,23,26,27)/p+1/b19-15-,24-16+/t20-/m0/s1

Potential Energy
Epot(MMFF94)=28.5804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.519 g/mol
• logS: -4.86834
• SlogP: 1.48067
• Reactive groups: 1

Topological Properties

• Globularity: 0.0512117
• Sterimol/B1: 2.50351
• Sterimol/B2: 3.29479
• Sterimol/B3: 4.20827
• Sterimol/B4: 9.89473
• Sterimol/L: 18.1929

Surface and Volume Properties

• Accessible surface: 705.777
• Positive charged surface: 447.598
• Negative charged surface: 258.18
• Volume: 386.125
• Hydrophobic surface: 548.206
• Hydrophilic surface: 157.571

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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