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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(S (=O)(=O)[O-])cc3N)cc1 |
| InChI: | InChI=1/C20H16N6O9S3/c21-15-10-14(37(30,31)32)8-11-9-16(38(33,34)35)18(19(27)17(11)15)25-24-12-2-4-13(5-3-12)36(28,29)26-20-22-6-1-7-23-20/h1-10,27H,21H2,(H,22,23,26)(H,30,31,32)(H,33,34,35)/p-2/b25-24+ |
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Potential Energy Epot(MMFF94)=37.2005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 578.563 g/mol | logS: -5.92411 | SlogP: 1.942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696057 | Sterimol/B1: 2.57403 | Sterimol/B2: 3.46144 | Sterimol/B3: 6.54988 | |||
| Sterimol/B4: 7.76871 | Sterimol/L: 19.4835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.053 | Positive charged surface: 308.256 | Negative charged surface: 419.738 | Volume: 427.5 | |||
| Hydrophobic surface: 348.898 | Hydrophilic surface: 389.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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