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| SMILES: | SC1C(OC2NC=3NC(=NC(=O)C=3NC2C1=S)N)COP(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,5,9,12,23H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,5-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.3724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.341 g/mol | logS: -3.19022 | SlogP: -4.6703 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0866934 | Sterimol/B1: 3.78335 | Sterimol/B2: 4.21804 | Sterimol/B3: 5.56144 | |||
| Sterimol/B4: 6.21611 | Sterimol/L: 13.5311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.863 | Positive charged surface: 247.545 | Negative charged surface: 289.318 | Volume: 288.125 | |||
| Hydrophobic surface: 94.9392 | Hydrophilic surface: 441.9238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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