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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(O)=O)C(O)C1O |
| InChI: | InChI=1/C12H17N4O7PS/c1-2-21-24(19,20)22-3-6-8(17)9(18)12(23-6)16-5-15-7-10(16)13-4-14-11(7)25/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,19,20)(H,13,14,25)/t6-,8-,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.941 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.329 g/mol | logS: -2.32798 | SlogP: -1.1896 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659042 | Sterimol/B1: 3.34418 | Sterimol/B2: 3.89703 | Sterimol/B3: 4.19757 | |||
| Sterimol/B4: 6.5237 | Sterimol/L: 17.5264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.362 | Positive charged surface: 383.521 | Negative charged surface: 223.84 | Volume: 312.75 | |||
| Hydrophobic surface: 248.385 | Hydrophilic surface: 358.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | 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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Ions/Tautomers related molecules
