ENAMINE-ZINC03405303

MMsINC code: MMs01422349

• Type: Neutral
• Formula: C₂₄H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2)c1ccc(cc1C)C
• InChI: InChI=1/C24H31N3O3S/c1-18-10-11-23(19(2)16-18)31(29,30)27-14-12-26(13-15-27)17-24(28)25-22-9-5-7-20-6-3-4-8-21(20)22/h3-4,6,8,10-11,16,22H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/p+1/t22-/m0/s1

Potential Energy
Epot(MMFF94)=84.5166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.604 g/mol
• logS: -4.7965
• SlogP: 1.48191
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541457
• Sterimol/B1: 2.28589
• Sterimol/B2: 4.06497
• Sterimol/B3: 5.85066
• Sterimol/B4: 6.8292
• Sterimol/L: 21.1426

Surface and Volume Properties

• Accessible surface: 735.457
• Positive charged surface: 485.565
• Negative charged surface: 249.892
• Volume: 438.125
• Hydrophobic surface: 627.297
• Hydrophilic surface: 108.16

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