ENAMINE-ZINC03312305

MMsINC code: MMs01364733

• Type: Neutral
• Formula: C₂₂H₂₈N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C22H27N3O3S/c1-24-12-14-25(15-13-24)29(27,28)19-9-4-8-18(16-19)22(26)23-21-11-5-7-17-6-2-3-10-20(17)21/h2-4,6,8-10,16,21H,5,7,11-15H2,1H3,(H,23,26)/p+1/t21-/m1/s1

Potential Energy
Epot(MMFF94)=69.8929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.55 g/mol
• logS: -4.13567
• SlogP: 1.10847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769847
• Sterimol/B1: 2.23406
• Sterimol/B2: 4.46896
• Sterimol/B3: 4.54619
• Sterimol/B4: 8.2397
• Sterimol/L: 17.4391

Surface and Volume Properties

• Accessible surface: 671.334
• Positive charged surface: 457.958
• Negative charged surface: 213.376
• Volume: 400.25
• Hydrophobic surface: 536.909
• Hydrophilic surface: 134.425

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