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| SMILES: | S(C(CC(=O)[O-])c1[nH]cnc1)CC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C9H13N3O4S/c10-5(9(15)16)3-17-7(1-8(13)14)6-2-11-4-12-6/h2,4-5,7H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=-26.9365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.278 g/mol | logS: -1.16893 | SlogP: -3.2201 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106184 | Sterimol/B1: 2.52806 | Sterimol/B2: 3.6032 | Sterimol/B3: 4.45938 | |||
| Sterimol/B4: 6.54778 | Sterimol/L: 13.1341 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 438.199 | Positive charged surface: 276.508 | Negative charged surface: 161.691 | Volume: 217.375 | |||
| Hydrophobic surface: 183.968 | Hydrophilic surface: 254.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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