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| SMILES: | S(CCC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C13H18N5O4S/c1-2-3-23-11-7-10(16-13(14)17-11)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,14,16,17)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.7574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.384 g/mol | logS: -3.18632 | SlogP: 0.0558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0469373 | Sterimol/B1: 3.35843 | Sterimol/B2: 3.76028 | Sterimol/B3: 3.92519 | |||
| Sterimol/B4: 5.82723 | Sterimol/L: 17.5558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.917 | Positive charged surface: 389.182 | Negative charged surface: 178.734 | Volume: 294.375 | |||
| Hydrophobic surface: 264.266 | Hydrophilic surface: 303.651 | |||||
| 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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