ENAMINE-ZINC03434020

MMsINC code: MMs01439336

• Type: Neutral
• Formula: C₂₀H₂₈N₃O₃S₂+
• SMILES: S(CC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C20H27N3O3S2/c1-14-7-8-17-18(11-14)22-20(21-17)27-12-19(24)23(15-5-3-2-4-6-15)16-9-10-28(25,26)13-16/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3,(H,21,22)/p+1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=21.7297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.594 g/mol
• logS: -5.87675
• SlogP: 2.73092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554887
• Sterimol/B1: 3.36099
• Sterimol/B2: 4.06697
• Sterimol/B3: 4.74256
• Sterimol/B4: 5.8334
• Sterimol/L: 18.9967

Surface and Volume Properties

• Accessible surface: 657.403
• Positive charged surface: 433.799
• Negative charged surface: 223.604
• Volume: 388.625
• Hydrophobic surface: 510.13
• Hydrophilic surface: 147.273

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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