ENAMINE-ZINC03414602

MMsINC code: MMs01428124

• Type: Neutral
• Formula: C₂₂H₃₀N₃O₃S+
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCC([NH+](C)C)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C22H29N3O3S/c1-17-11-13-19(14-12-17)29(27,28)25-15-7-10-20(25)22(26)23-16-21(24(2)3)18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H,23,26)/p+1/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=57.4728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.566 g/mol
• logS: -4.13871
• SlogP: 1.24562
• Reactive groups: 0

Topological Properties

• Globularity: 0.11239
• Sterimol/B1: 3.53093
• Sterimol/B2: 3.58709
• Sterimol/B3: 5.26296
• Sterimol/B4: 8.48629
• Sterimol/L: 16.6924

Surface and Volume Properties

• Accessible surface: 663.193
• Positive charged surface: 465.645
• Negative charged surface: 197.548
• Volume: 409.875
• Hydrophobic surface: 546.211
• Hydrophilic surface: 116.982

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1