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| SMILES: | S=C(NC1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1)N |
| InChI: | InChI=1/C11H14N7O3S/c12-8-6-9(15-2-14-8)18(3-16-6)10-7(20)5(17-11(13)22)4(1-19)21-10/h2-5,7,10,19H,1H2,(H2,12,14,15)(H3,13,17,22)/q-1/t4-,5+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.7182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.345 g/mol | logS: -2.39159 | SlogP: -1.6054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106088 | Sterimol/B1: 2.53906 | Sterimol/B2: 3.68104 | Sterimol/B3: 5.3355 | |||
| Sterimol/B4: 5.48695 | Sterimol/L: 15.8635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.89 | Positive charged surface: 330.443 | Negative charged surface: 191.447 | Volume: 269.75 | |||
| Hydrophobic surface: 141.708 | Hydrophilic surface: 380.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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