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| SMILES: | S(CC=C)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=CNC2=O |
| InChI: | InChI=1/C13H15N4O5S/c1-2-3-23-13-16-7-10(14-5-15-11(7)21)17(13)12-9(20)8(19)6(4-18)22-12/h2,5-6,8-9,12,18-19H,1,3-4H2,(H,14,15,21)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.0625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.352 g/mol | logS: -2.80562 | SlogP: -0.2904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108657 | Sterimol/B1: 2.65486 | Sterimol/B2: 3.61448 | Sterimol/B3: 4.4298 | |||
| Sterimol/B4: 8.50587 | Sterimol/L: 14.1611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.325 | Positive charged surface: 335.472 | Negative charged surface: 208.852 | Volume: 283.125 | |||
| Hydrophobic surface: 219.326 | Hydrophilic surface: 324.999 | |||||
| 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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