ENAMINE-ZINC03433925

MMsINC code: MMs01439274

• Type: Neutral
• Formula: C₂₆H₂₂ClN₅O₅S₂
• SMILES: Clc1ccc(N(S(=O)(=O)c2cc(ccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC=C)cc1
• InChI: InChI=1/C26H22ClN5O5S2/c1-2-17-32(22-11-7-20(27)8-12-22)39(36,37)24-6-3-5-19(18-24)25(33)30-21-9-13-23(14-10-21)38(34,35)31-26-28-15-4-16-29-26/h2-16,18H,1,17H2,(H,30,33)(H,28,29,31)

Potential Energy
Epot(MMFF94)=84.0961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.077 g/mol
• logS: -7.48925
• SlogP: 4.5644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613755
• Sterimol/B1: 2.41623
• Sterimol/B2: 4.25687
• Sterimol/B3: 5.12281
• Sterimol/B4: 8.03649
• Sterimol/L: 22.0455

Surface and Volume Properties

• Accessible surface: 809.25
• Positive charged surface: 400.817
• Negative charged surface: 408.434
• Volume: 490.75
• Hydrophobic surface: 572.29
• Hydrophilic surface: 236.96

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0