ASINEX-ZINC04887902

MMsINC code: MMs00394662

• Type: Neutral
• Formula: C₂₂H₂₇ClN₃S+
• SMILES: Clc1ccc(NC(=S)NC2CC3[NH+](C(C2)CCC3)Cc2ccccc2)cc1
• InChI: InChI=1/C22H26ClN3S/c23-17-9-11-18(12-10-17)24-22(27)25-19-13-20-7-4-8-21(14-19)26(20)15-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/p+1/t19-,20-,21+

Potential Energy
Epot(MMFF94)=56.4361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.998 g/mol
• logS: -6.32705
• SlogP: 4.0614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655179
• Sterimol/B1: 2.61471
• Sterimol/B2: 3.10978
• Sterimol/B3: 4.69791
• Sterimol/B4: 8.33482
• Sterimol/L: 20.1145

Surface and Volume Properties

• Accessible surface: 673.927
• Positive charged surface: 387.263
• Negative charged surface: 286.663
• Volume: 394.75
• Hydrophobic surface: 588.574
• Hydrophilic surface: 85.353

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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