ENAMINE-ZINC06163943

MMsINC code: MMs01659128

• Type: Neutral
• Formula: C₂₀H₂₄N₃O₃S₂+
• SMILES: S(C(C(=O)C)c1ccccc1)c1[nH+]c2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C20H23N3O3S2/c1-3-4-12-23-18-11-10-16(28(21,25)26)13-17(18)22-20(23)27-19(14(2)24)15-8-6-5-7-9-15/h5-11,13,19H,3-4,12H2,1-2H3,(H2,21,25,26)/p+1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=-13.8835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.562 g/mol
• logS: -6.67476
• SlogP: 3.6872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745456
• Sterimol/B1: 2.4944
• Sterimol/B2: 2.70566
• Sterimol/B3: 4.80235
• Sterimol/B4: 10.5474
• Sterimol/L: 17.9591

Surface and Volume Properties

• Accessible surface: 677.828
• Positive charged surface: 398.138
• Negative charged surface: 279.691
• Volume: 387.125
• Hydrophobic surface: 451.673
• Hydrophilic surface: 226.155

Pharmacophoric Properties

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