ENAMINE-ZINC02659149

MMsINC code: MMs01280989

• Type: Neutral
• Formula: C₂₄H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2)c1cc(C)c(cc1)C
• InChI: InChI=1/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/p+1/t23-/m0/s1

Potential Energy
Epot(MMFF94)=84.4938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.604 g/mol
• logS: -5.10995
• SlogP: 1.48191
• Reactive groups: 0

Topological Properties

• Globularity: 0.308448
• Sterimol/B1: 2.4194
• Sterimol/B2: 4.19854
• Sterimol/B3: 6.10331
• Sterimol/B4: 8.33241
• Sterimol/L: 14.2846

Surface and Volume Properties

• Accessible surface: 618.501
• Positive charged surface: 420.325
• Negative charged surface: 198.176
• Volume: 434.75
• Hydrophobic surface: 504.894
• Hydrophilic surface: 113.607

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