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| SMILES: | S=C(N)c1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=O |
| InChI: | InChI=1/C12H14N4O5S/c13-9(22)4-1-16(10-6(4)11(20)15-3-14-10)12-8(19)7(18)5(2-17)21-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,22)(H,14,15,20)/t5-,7+,8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.333 g/mol | logS: -1.60632 | SlogP: -1.7675 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0821754 | Sterimol/B1: 2.94676 | Sterimol/B2: 3.66945 | Sterimol/B3: 5.01013 | |||
| Sterimol/B4: 5.6552 | Sterimol/L: 12.6972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.726 | Positive charged surface: 327.095 | Negative charged surface: 165.631 | Volume: 265.875 | |||
| Hydrophobic surface: 130.129 | Hydrophilic surface: 362.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.