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| SMILES: | S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1)c1cccc c1 |
| InChI: | InChI=1/C23H25N3O6S/c27-17-8-6-15(7-9-17)12-19-23(30)26-11-10-16(13-20(26)22(29)25-19)24-21(28)14-33(31,32)18-4-2-1-3-5-18/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H,25,29)/t16-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.534 g/mol | logS: -4.10593 | SlogP: 0.38277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0275298 | Sterimol/B1: 2.77184 | Sterimol/B2: 3.54608 | Sterimol/B3: 4.74191 | |||
| Sterimol/B4: 6.52207 | Sterimol/L: 22.8669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.975 | Positive charged surface: 419.821 | Negative charged surface: 310.154 | Volume: 414.5 | |||
| Hydrophobic surface: 492.56 | Hydrophilic surface: 237.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.