ENAMINE-ZINC03401303

MMsINC code: MMs01420182

• Type: Neutral
• Formula: C₂₄H₃₀N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2)\C=C\c1ccccc1
• InChI: InChI=1/C24H29N3O3S/c28-24(25-23-12-6-10-21-9-4-5-11-22(21)23)19-26-14-16-27(17-15-26)31(29,30)18-13-20-7-2-1-3-8-20/h1-5,7-9,11,13,18,23H,6,10,12,14-17,19H2,(H,25,28)/p+1/b18-13+/t23-/m1/s1

Potential Energy
Epot(MMFF94)=81.1044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.588 g/mol
• logS: -4.37872
• SlogP: 1.47687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639889
• Sterimol/B1: 2.51338
• Sterimol/B2: 3.24027
• Sterimol/B3: 4.82149
• Sterimol/B4: 10.0497
• Sterimol/L: 17.1374

Surface and Volume Properties

• Accessible surface: 737.876
• Positive charged surface: 471.811
• Negative charged surface: 266.065
• Volume: 430.5
• Hydrophobic surface: 623.156
• Hydrophilic surface: 114.72

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