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| SMILES: | S(CCC([NH3+])C(=O)[O-])CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C15H21N6O6S/c16-7(15(25)26)1-2-28-6-20-12-9-13(18-4-17-12)21(5-19-9)14-11(24)10(23)8(3-22)27-14/h4-5,7-8,10-11,14,22-23H,1-3,6,16H2,(H,25,26)(H,17,18,20)/q-1/t7-,8-,10+,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.5183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.435 g/mol | logS: -1.93219 | SlogP: -3.1754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.057976 | Sterimol/B1: 2.32986 | Sterimol/B2: 2.64599 | Sterimol/B3: 5.47986 | |||
| Sterimol/B4: 7.97322 | Sterimol/L: 18.9884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.528 | Positive charged surface: 444.458 | Negative charged surface: 211.07 | Volume: 349.75 | |||
| Hydrophobic surface: 267.306 | Hydrophilic surface: 388.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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