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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(=O)[O-])C(O)C1[O-] |
| InChI: | InChI=1/C12H16N4O7PS/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/h4-6,8-9,12,17H,2-3H2,1H3,(H,19,20)(H,13,14,25)/q-1/p-1/t6-,8-,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.4645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.313 g/mol | logS: -2.47102 | SlogP: -1.3834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0356237 | Sterimol/B1: 3.37995 | Sterimol/B2: 3.68389 | Sterimol/B3: 4.03858 | |||
| Sterimol/B4: 6.10047 | Sterimol/L: 18.3556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.941 | Positive charged surface: 325.409 | Negative charged surface: 264.532 | Volume: 302.75 | |||
| Hydrophobic surface: 277.19 | Hydrophilic surface: 312.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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