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| SMILES: | S(C)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=CNC2=O |
| InChI: | InChI=1/C11H13N4O5S/c1-21-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-17H,2H2,1H3,(H,12,13,19)/q-1/t4-,6-,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.2669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.314 g/mol | logS: -2.30939 | SlogP: -0.8466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144034 | Sterimol/B1: 2.28713 | Sterimol/B2: 3.48992 | Sterimol/B3: 4.69132 | |||
| Sterimol/B4: 8.49031 | Sterimol/L: 13.1251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.941 | Positive charged surface: 299.39 | Negative charged surface: 189.55 | Volume: 251.25 | |||
| Hydrophobic surface: 215.927 | Hydrophilic surface: 273.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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