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| SMILES: | Sc1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C10H12N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-17H,1H2,(H,12,21)(H3,11,13,14,19)/q-1/t2-,4-,5-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=26.4985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.302 g/mol | logS: -2.3569 | SlogP: -1.9934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105561 | Sterimol/B1: 3.19543 | Sterimol/B2: 4.42792 | Sterimol/B3: 4.65412 | |||
| Sterimol/B4: 4.71971 | Sterimol/L: 13.2468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.957 | Positive charged surface: 258.787 | Negative charged surface: 215.17 | Volume: 244.625 | |||
| Hydrophobic surface: 112.563 | Hydrophilic surface: 361.394 | |||||
| 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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