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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(C(O)CO)C(O)C1O |
| InChI: | InChI=1/C11H14N4O5S/c16-1-4(17)8-6(18)7(19)11(20-8)15-3-14-5-9(15)12-2-13-10(5)21/h2-4,6-8,11,16-19H,1H2,(H,12,13,21)/t4-,6+,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=117.483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.322 g/mol | logS: -1.66547 | SlogP: -1.9197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112091 | Sterimol/B1: 2.40487 | Sterimol/B2: 4.32325 | Sterimol/B3: 4.66747 | |||
| Sterimol/B4: 5.40032 | Sterimol/L: 14.8452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.828 | Positive charged surface: 331.614 | Negative charged surface: 166.215 | Volume: 256 | |||
| Hydrophobic surface: 180.427 | Hydrophilic surface: 317.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
