ENAMINE-ZINC05072697

MMsINC code: MMs01583806

• Type: Ionized
• Formula: C₂₂H₂₃N₂O₃S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)CC\N=C/C1CCC\C(=C\c2ccccc2)\C1=O
• InChI: InChI=1/C22H23N2O3S/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,(H-,23,26,27)/q-1/b19-15-,24-16-/t20-/m0/s1

Potential Energy
Epot(MMFF94)=74.6377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.503 g/mol
• logS: -4.91712
• SlogP: 3.72427
• Reactive groups: 1

Topological Properties

• Globularity: 0.124537
• Sterimol/B1: 2.44086
• Sterimol/B2: 3.94465
• Sterimol/B3: 4.77915
• Sterimol/B4: 8.94326
• Sterimol/L: 17.9688

Surface and Volume Properties

• Accessible surface: 671.787
• Positive charged surface: 367.341
• Negative charged surface: 304.447
• Volume: 379.125
• Hydrophobic surface: 522.047
• Hydrophilic surface: 149.74

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 3
• 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