ASINEX-ZINC04861824

MMsINC code: MMs00388501

• Type: Neutral
• Formula: C₂₀H₂₂ClN₄S+
• SMILES: Clc1ccccc1NC(=S)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C20H21ClN4S/c1-13-8-9-17-18(11-13)23-19(22-17)14-5-4-10-25(12-14)20(26)24-16-7-3-2-6-15(16)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)(H,24,26)/p+1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=53.0625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.943 g/mol
• logS: -6.46743
• SlogP: 4.52022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762825
• Sterimol/B1: 2.75221
• Sterimol/B2: 4.73195
• Sterimol/B3: 5.0071
• Sterimol/B4: 5.98519
• Sterimol/L: 19.327

Surface and Volume Properties

• Accessible surface: 648.466
• Positive charged surface: 369.673
• Negative charged surface: 278.793
• Volume: 366.25
• Hydrophobic surface: 520.31
• Hydrophilic surface: 128.156

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