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| SMILES: | S(Cc1nc2c(N=C(NC2=O)N)cc1)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-] |
| InChI: | InChI=1/C20H19N5O6S/c21-20-24-13-6-3-11(22-16(13)18(29)25-20)9-32-12-4-1-10(2-5-12)17(28)23-14(19(30)31)7-8-15(26)27/h1-6,14H,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.451 g/mol | logS: -4.71806 | SlogP: -1.2917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0491651 | Sterimol/B1: 2.48194 | Sterimol/B2: 3.12131 | Sterimol/B3: 6.1102 | |||
| Sterimol/B4: 7.05123 | Sterimol/L: 22.1279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.285 | Positive charged surface: 374.805 | Negative charged surface: 351.48 | Volume: 388 | |||
| Hydrophobic surface: 290.295 | Hydrophilic surface: 435.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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