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| SMILES: | S(Cc1ccccc1)c1nc2c(ncnc2NC(=O)CCC)n1C1OC2C(OP(OC2)(=O)[O-])C 1OC(=O)CCC |
| InChI: | InChI=1/C25H30N5O8PS/c1-3-8-17(31)28-22-19-23(27-14-26-22)30(25(29-19)40-13-15-10-6-5-7-11-15)24-21(37-18(32)9-4-2)20-16(36-24)12-35-39(33,34)38-20/h5-7,10-11,14,16,20-21,24H,3-4,8-9,12-13H2,1-2H3,(H,33,34)(H,26,27,28,31)/p-1/t16-,20-,21+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.2583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 590.574 g/mol | logS: -7.45 | SlogP: 2.642 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.222487 | Sterimol/B1: 4.45856 | Sterimol/B2: 7.25396 | Sterimol/B3: 7.7222 | |||
| Sterimol/B4: 7.78073 | Sterimol/L: 20.6095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.875 | Positive charged surface: 535.715 | Negative charged surface: 325.159 | Volume: 509.875 | |||
| Hydrophobic surface: 543.739 | Hydrophilic surface: 317.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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