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| SMILES: | Sc1nc2c(n1C1OC(CO)C(O)C1[O-])N=CNC2=O |
| InChI: | InChI=1/C10H11N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-16H,1H2,(H,13,20)(H,11,12,18)/q-1/t3-,5-,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.2959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.287 g/mol | logS: -2.30597 | SlogP: -1.2798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12258 | Sterimol/B1: 3.12369 | Sterimol/B2: 3.33552 | Sterimol/B3: 4.30862 | |||
| Sterimol/B4: 5.98488 | Sterimol/L: 13.2304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.777 | Positive charged surface: 241.085 | Negative charged surface: 209.692 | Volume: 233.875 | |||
| Hydrophobic surface: 134.37 | Hydrophilic surface: 316.407 | |||||
| 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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