IFLAB-ZINC04139431

MMsINC code: MMs02021737

• Type: Ionized
• Formula: C₂₀H₂₈N₄O₃S+2
• SMILES: s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C
• InChI: InChI=1/C20H26N4O3S/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-28-18)15(2)21-20(25)16-6-8-17(9-7-16)24(26)27/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,21,25)/p+2/t15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=132.744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.535 g/mol
• logS: -4.44607
• SlogP: 0.4147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832715
• Sterimol/B1: 2.73783
• Sterimol/B2: 2.9696
• Sterimol/B3: 5.4967
• Sterimol/B4: 8.79007
• Sterimol/L: 19.7313

Surface and Volume Properties

• Accessible surface: 664.695
• Positive charged surface: 403.188
• Negative charged surface: 261.507
• Volume: 392.875
• Hydrophobic surface: 480.554
• Hydrophilic surface: 184.141

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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