ASINEX-ZINC04861814

MMsINC code: MMs00388485

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(NCCc1ccccc1)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-16-9-10-19-20(14-16)25-21(24-19)18-8-5-13-26(15-18)22(27)23-12-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,23,27)(H,24,25)/p+1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=43.0924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.552 g/mol
• logS: -5.73865
• SlogP: 3.58699
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341015
• Sterimol/B1: 2.17457
• Sterimol/B2: 3.62073
• Sterimol/B3: 3.93534
• Sterimol/B4: 7.8343
• Sterimol/L: 22.2162

Surface and Volume Properties

• Accessible surface: 706.492
• Positive charged surface: 466.437
• Negative charged surface: 240.056
• Volume: 387.875
• Hydrophobic surface: 581.916
• Hydrophilic surface: 124.576

Pharmacophoric Properties

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