ENAMINE-ZINC02631282

MMsINC code: MMs01262421

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(NCC(O)COc1ccc(cc1C)C(C)(C)C)C
• InChI: InChI=1/C22H32N2O4S/c1-15-12-18(22(3,4)5)8-11-21(15)28-14-19(25)13-24-16(2)17-6-9-20(10-7-17)29(23,26)27/h6-12,16,19,24-25H,13-14H2,1-5H3,(H2,23,26,27)/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=82.6249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.574 g/mol
• logS: -5.50143
• SlogP: 3.12592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360704
• Sterimol/B1: 2.23282
• Sterimol/B2: 2.98896
• Sterimol/B3: 4.85736
• Sterimol/B4: 7.53497
• Sterimol/L: 22.5245

Surface and Volume Properties

• Accessible surface: 748.662
• Positive charged surface: 474.282
• Negative charged surface: 274.379
• Volume: 410.875
• Hydrophobic surface: 496.467
• Hydrophilic surface: 252.195

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