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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)N(O)c1 ccccc1 |
| InChI: | InChI=1/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.441 g/mol | logS: -3.04658 | SlogP: -3.7731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594133 | Sterimol/B1: 3.58205 | Sterimol/B2: 4.1253 | Sterimol/B3: 4.44508 | |||
| Sterimol/B4: 9.9582 | Sterimol/L: 20.7131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.052 | Positive charged surface: 398.849 | Negative charged surface: 331.202 | Volume: 377.875 | |||
| Hydrophobic surface: 332.182 | Hydrophilic surface: 397.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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