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| SMILES: | S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(=O)([O-])[O-])(=O)[O-])C(O )C1[O-] |
| InChI: | InChI=1/C11H16N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/q-1/p-3/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.6223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.264 g/mol | logS: -2.44706 | SlogP: -4.5268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0737637 | Sterimol/B1: 2.75416 | Sterimol/B2: 4.83915 | Sterimol/B3: 5.31351 | |||
| Sterimol/B4: 5.60185 | Sterimol/L: 18.8616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.022 | Positive charged surface: 293.196 | Negative charged surface: 365.826 | Volume: 332.125 | |||
| Hydrophobic surface: 193.935 | Hydrophilic surface: 465.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 6 | 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: 0 | ||||
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