ASINEX-ZINC01350078

MMsINC code: MMs00242676

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-14-7-4-5-9-18(14)25-22(27)26-10-6-8-17(13-26)21-23-19-11-15(2)16(3)12-20(19)24-21/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3,(H,23,24)(H,25,27)/p+1/t17-/m1/s1

Potential Energy
Epot(MMFF94)=58.1025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.552 g/mol
• logS: -6.36753
• SlogP: 4.48366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414623
• Sterimol/B1: 2.33599
• Sterimol/B2: 3.29424
• Sterimol/B3: 5.67526
• Sterimol/B4: 5.87364
• Sterimol/L: 20.2657

Surface and Volume Properties

• Accessible surface: 683.601
• Positive charged surface: 442.425
• Negative charged surface: 241.176
• Volume: 386.75
• Hydrophobic surface: 567.393
• Hydrophilic surface: 116.208

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