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| SMILES: | S(CCC(N1C2NC(=O)NC2NC1=O)C(=O)[O-])C |
| InChI: | InChI=1/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/p-1/t4-,5+,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=22.91 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 273.293 g/mol | logS: -1.02121 | SlogP: -2.1518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827213 | Sterimol/B1: 2.44538 | Sterimol/B2: 3.53892 | Sterimol/B3: 3.966 | |||
| Sterimol/B4: 5.56913 | Sterimol/L: 14.5161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.785 | Positive charged surface: 264.318 | Negative charged surface: 186.467 | Volume: 224.875 | |||
| Hydrophobic surface: 171.329 | Hydrophilic surface: 279.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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