ENAMINE-ZINC03414416

MMsINC code: MMs01428046

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₃S₂
• SMILES: s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)\N=C/2\NCCCCC\2)cc1
• InChI: InChI=1/C26H24N4O3S2/c31-26(21-17-23(24-9-6-16-34-24)29-22-8-4-3-7-20(21)22)28-18-11-13-19(14-12-18)35(32,33)30-25-10-2-1-5-15-27-25/h3-4,6-9,11-14,16-17H,1-2,5,10,15H2,(H,27,30)(H,28,31)

Potential Energy
Epot(MMFF94)=135.734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.635 g/mol
• logS: -7.11716
• SlogP: 5.4664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0271096
• Sterimol/B1: 2.49106
• Sterimol/B2: 4.01856
• Sterimol/B3: 4.51485
• Sterimol/B4: 11.2
• Sterimol/L: 22.3232

Surface and Volume Properties

• Accessible surface: 787.624
• Positive charged surface: 430.202
• Negative charged surface: 351.852
• Volume: 450.25
• Hydrophobic surface: 643.741
• Hydrophilic surface: 143.883

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0