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| SMILES: | S=C1NC=Nc2n(ncc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C10H11N4O4S/c15-2-5-6(16)7(17)10(18-5)14-8-4(1-13-14)9(19)12-3-11-8/h1,3,5-7,10,15-16H,2H2,(H,11,12,19)/q-1/t5-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.3271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.288 g/mol | logS: -1.61843 | SlogP: -1.0332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125976 | Sterimol/B1: 2.544 | Sterimol/B2: 3.72029 | Sterimol/B3: 4.12709 | |||
| Sterimol/B4: 6.12074 | Sterimol/L: 13.7743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 457.769 | Positive charged surface: 270.05 | Negative charged surface: 187.719 | Volume: 229 | |||
| Hydrophobic surface: 186.683 | Hydrophilic surface: 271.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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