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| SMILES: | S(N=O)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-1/t5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=18.1081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.317 g/mol | logS: -1.73014 | SlogP: -5.1075 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0624151 | Sterimol/B1: 2.5302 | Sterimol/B2: 3.40772 | Sterimol/B3: 3.46839 | |||
| Sterimol/B4: 6.43822 | Sterimol/L: 17.3252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.332 | Positive charged surface: 256.877 | Negative charged surface: 257.455 | Volume: 270.375 | |||
| Hydrophobic surface: 247.603 | Hydrophilic surface: 266.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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