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| SMILES: | S(Cc1ccccc1)c1nc(nc2n(nnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C16H17N6O4S/c17-16-18-13-10(14(19-16)27-7-8-4-2-1-3-5-8)20-21-22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-24H,6-7H2,(H2,17,18,19)/q-1/t9-,11+,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.9841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.416 g/mol | logS: -3.77732 | SlogP: 0.5074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055926 | Sterimol/B1: 2.20315 | Sterimol/B2: 3.9894 | Sterimol/B3: 4.57652 | |||
| Sterimol/B4: 7.36897 | Sterimol/L: 19.0601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.146 | Positive charged surface: 373.641 | Negative charged surface: 255.505 | Volume: 329.625 | |||
| Hydrophobic surface: 324.092 | Hydrophilic surface: 305.054 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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