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| SMILES: | S(Cc1ccccc1[N+](=O)[O-])c1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2= O)N |
| InChI: | InChI=1/C17H17N6O7S/c18-16-20-13-10(14(27)21-16)19-17(22(13)15-12(26)11(25)9(5-24)30-15)31-6-7-3-1-2-4-8(7)23(28)29/h1-4,9,11-12,15,24-25H,5-6H2,(H3,18,20,21,27)/q-1/t9-,11-,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.6515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.424 g/mol | logS: -4.91845 | SlogP: 0.1848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132566 | Sterimol/B1: 2.49128 | Sterimol/B2: 5.24631 | Sterimol/B3: 6.4423 | |||
| Sterimol/B4: 7.08305 | Sterimol/L: 16.9957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.132 | Positive charged surface: 360.097 | Negative charged surface: 294.035 | Volume: 362 | |||
| Hydrophobic surface: 281.605 | Hydrophilic surface: 372.527 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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