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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccccc2)(O)=O)C(O)C1[O-] |
| InChI: | InChI=1/C16H16N4O7PS/c21-12-10(6-25-28(23,24)27-9-4-2-1-3-5-9)26-16(13(12)22)20-8-19-11-14(20)17-7-18-15(11)29/h1-5,7-8,10,12-13,16,21H,6H2,(H,23,24)(H,17,18,29)/q-1/t10-,12+,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.365 g/mol | logS: -3.77437 | SlogP: 0.2911 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543745 | Sterimol/B1: 3.5448 | Sterimol/B2: 3.96976 | Sterimol/B3: 5.70321 | |||
| Sterimol/B4: 5.73365 | Sterimol/L: 19.3291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.422 | Positive charged surface: 352.713 | Negative charged surface: 299.709 | Volume: 351 | |||
| Hydrophobic surface: 360.884 | Hydrophilic surface: 291.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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