ENAMINE-ZINC06882143

MMsINC code: MMs01710736

• Type: Neutral
• Formula: C₂₃H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H31N3O3S/c1-18-6-2-5-9-22(18)24-23(27)17-25-12-14-26(15-13-25)30(28,29)21-11-10-19-7-3-4-8-20(19)16-21/h3-4,7-8,10-11,16,18,22H,2,5-6,9,12-15,17H2,1H3,(H,24,27)/p+1/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=78.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.593 g/mol
• logS: -5.04414
• SlogP: 1.4239
• Reactive groups: 0

Topological Properties

• Globularity: 0.110565
• Sterimol/B1: 1.9811
• Sterimol/B2: 5.16946
• Sterimol/B3: 6.57568
• Sterimol/B4: 6.78052
• Sterimol/L: 17.4946

Surface and Volume Properties

• Accessible surface: 704.474
• Positive charged surface: 481.788
• Negative charged surface: 216.028
• Volume: 423.375
• Hydrophobic surface: 571.207
• Hydrophilic surface: 133.267

Pharmacophoric Properties

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