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| SMILES: | S=C(NC1=CNC(=O)NC1=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C10H14N4O4S/c1-4(2)6(8(16)17)13-10(19)12-5-3-11-9(18)14-7(5)15/h3-4,6H,1-2H3,(H,16,17)(H2,12,13,19)(H2,11,14,15,18)/p-1/t6-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.3017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.304 g/mol | logS: -2.69607 | SlogP: -2.0942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0415212 | Sterimol/B1: 2.88097 | Sterimol/B2: 3.27785 | Sterimol/B3: 4.59827 | |||
| Sterimol/B4: 5.22031 | Sterimol/L: 14.8354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.492 | Positive charged surface: 254.862 | Negative charged surface: 224.629 | Volume: 244.25 | |||
| Hydrophobic surface: 149.404 | Hydrophilic surface: 330.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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