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PUBCHEM-ZINC05733423 |
MMsINC code: MMs03364302 |
Type: Neutral Formula: C21H25IN6O6S
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Potential Energy Epot(MMFF94)=104.787 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 616.437 g/mol | logS: -5.09925 | SlogP: 0.26677 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0219387 | Sterimol/B1: 2.46778 | Sterimol/B2: 4.05028 | Sterimol/B3: 5.7353 | |||
Sterimol/B4: 6.78497 | Sterimol/L: 26.4592 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 852.776 | Positive charged surface: 539.845 | Negative charged surface: 312.931 | Volume: 457.625 | |||
Hydrophobic surface: 461.859 | Hydrophilic surface: 390.917 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
Chiral centers: 4 | ||||||
Drug- and Lead-like Properties | ||||||
Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 |
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