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| SMILES: | s1c2c(nc1NC(=O)C(NC(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1)C(C)C)ccc c2 |
| InChI: | InChI=1/C23H26N4O5S2/c1-15(2)20(22(29)26-23-24-18-8-3-4-9-19(18)33-23)25-21(28)16-6-5-7-17(14-16)34(30,31)27-10-12-32-13-11-27/h3-9,14-15,20H,10-13H2,1-2H3,(H,25,28)(H,24,26,29)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.616 g/mol | logS: -5.75008 | SlogP: 2.7103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747585 | Sterimol/B1: 2.90708 | Sterimol/B2: 4.31664 | Sterimol/B3: 5.79896 | |||
| Sterimol/B4: 8.29243 | Sterimol/L: 22.0031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.645 | Positive charged surface: 469.431 | Negative charged surface: 304.214 | Volume: 442.25 | |||
| Hydrophobic surface: 576.279 | Hydrophilic surface: 197.366 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.