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| SMILES: | S(CC(=O)c1ccc(NN=N)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NC C(=O)[O-] |
| InChI: | InChI=1/C18H24N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H2,20,23)(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-1/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.6424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.483 g/mol | logS: -3.16227 | SlogP: -3.54813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316285 | Sterimol/B1: 3.47385 | Sterimol/B2: 3.54641 | Sterimol/B3: 3.84365 | |||
| Sterimol/B4: 11.577 | Sterimol/L: 22.8355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.755 | Positive charged surface: 435.304 | Negative charged surface: 358.452 | Volume: 403.5 | |||
| Hydrophobic surface: 329.444 | Hydrophilic surface: 464.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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