ENAMINE-ZINC06881332

MMsINC code: MMs01709562

• Type: Neutral
• Formula: C₂₂H₃₆N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1c(cc(cc1C)C)C
• InChI: InChI=1/C22H35N3O3S/c1-16-13-18(3)22(19(4)14-16)29(27,28)25-11-9-24(10-12-25)15-21(26)23-20-8-6-5-7-17(20)2/h13-14,17,20H,5-12,15H2,1-4H3,(H,23,26)/p+1/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=76.4252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.614 g/mol
• logS: -3.96112
• SlogP: 1.19596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759996
• Sterimol/B1: 2.19781
• Sterimol/B2: 2.97909
• Sterimol/B3: 6.1497
• Sterimol/B4: 8.35811
• Sterimol/L: 18.8924

Surface and Volume Properties

• Accessible surface: 721.492
• Positive charged surface: 519.231
• Negative charged surface: 202.261
• Volume: 426.25
• Hydrophobic surface: 605.427
• Hydrophilic surface: 116.065

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