ENAMINE-ZINC06881391

MMsINC code: MMs01709663

• Type: Neutral
• Formula: C₂₃H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C(CC)C
• InChI: InChI=1/C23H31N3O3S/c1-4-19(3)20-8-10-22(11-9-20)30(28,29)26-14-12-25(13-15-26)17-23(27)24-21-7-5-6-18(2)16-21/h5-11,16,19H,4,12-15,17H2,1-3H3,(H,24,27)/p+1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=89.2335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.593 g/mol
• logS: -5.81071
• SlogP: 2.03642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747315
• Sterimol/B1: 2.0083
• Sterimol/B2: 3.68816
• Sterimol/B3: 4.58893
• Sterimol/B4: 10.7744
• Sterimol/L: 17.4915

Surface and Volume Properties

• Accessible surface: 723.13
• Positive charged surface: 477.638
• Negative charged surface: 245.492
• Volume: 430
• Hydrophobic surface: 566.325
• Hydrophilic surface: 156.805

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