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| SMILES: | S(CC(=O)c1ccc(N[N+]#N)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O )NCC(=O)[O-] |
| InChI: | InChI=1/C18H22N6O7S/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,(H4-,21,22,23,25,26,27,28,29,30,31)/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.9495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.475 g/mol | logS: -3.02796 | SlogP: -3.72602 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0550381 | Sterimol/B1: 3.65405 | Sterimol/B2: 4.22012 | Sterimol/B3: 4.61412 | |||
| Sterimol/B4: 12.0577 | Sterimol/L: 20.1191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.658 | Positive charged surface: 417.774 | Negative charged surface: 362.884 | Volume: 401.875 | |||
| Hydrophobic surface: 312.953 | Hydrophilic surface: 467.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 2 | |||
| 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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