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| SMILES: | S(=O)(=O)(NC(=O)NC(CCCCNC(N)=N)C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C15H23N5O5S/c1-10-5-7-11(8-6-10)26(24,25)20-15(23)19-12(13(21)22)4-2-3-9-18-14(16)17/h5-8,12H,2-4,9H2,1H3,(H,21,22)(H4,16,17,18)(H2,19,20,23)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-54.8866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.445 g/mol | logS: -3.04689 | SlogP: 0.08949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351847 | Sterimol/B1: 3.39263 | Sterimol/B2: 3.41552 | Sterimol/B3: 4.91607 | |||
| Sterimol/B4: 6.33435 | Sterimol/L: 20.7909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.781 | Positive charged surface: 418.108 | Negative charged surface: 248.673 | Volume: 338.75 | |||
| Hydrophobic surface: 324.166 | Hydrophilic surface: 342.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.