ANALYTICONDISCOVERY-ZINC08299571

MMsINC code: MMs00040974

• Type: Neutral
• Formula: C₂₂H₂₉N₅O₆S₂
• SMILES: S1CC(NC1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1/C22H29N5O6S2/c28-19(13-35(32,33)15-5-2-1-3-6-15)26-9-10-27(22(31)17-12-34-14-24-17)18(11-26)21(30)25-16-7-4-8-23-20(16)29/h1-3,5-6,16-18,24H,4,7-14H2,(H,23,29)(H,25,30)/t16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=156.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.635 g/mol
• logS: -3.31825
• SlogP: -1.443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597162
• Sterimol/B1: 3.3961
• Sterimol/B2: 4.98414
• Sterimol/B3: 5.84417
• Sterimol/B4: 7.9167
• Sterimol/L: 20.0697

Surface and Volume Properties

• Accessible surface: 771.909
• Positive charged surface: 494.63
• Negative charged surface: 277.279
• Volume: 452.875
• Hydrophobic surface: 508.121
• Hydrophilic surface: 263.788

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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