ASINEX-ZINC04858950

MMsINC code: MMs00386306

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-14-9-10-19-20(12-14)24-21(23-19)17-7-5-11-26(13-17)22(27)25-18-8-4-6-15(2)16(18)3/h4,6,8-10,12,17H,5,7,11,13H2,1-3H3,(H,23,24)(H,25,27)/p+1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=59.8725 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: 0.0637019
• Sterimol/B1: 2.83615
• Sterimol/B2: 3.23318
• Sterimol/B3: 5.07023
• Sterimol/B4: 6.51833
• Sterimol/L: 20.8401

Surface and Volume Properties

• Accessible surface: 678.223
• Positive charged surface: 440.107
• Negative charged surface: 238.116
• Volume: 386.75
• Hydrophobic surface: 558.235
• Hydrophilic surface: 119.988

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