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| SMILES: | s1cccc1C(=O)N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2) C(=O)N |
| InChI: | InChI=1/C22H25N5O5S2/c1-34(31,32)26-8-9-27(22(30)19-7-4-10-33-19)18(13-26)21(29)25-17(20(23)28)11-14-12-24-16-6-3-2-5-15(14)16/h2-7,10,12,17-18,24H,8-9,11,13H2,1H3,(H2,23,28)(H,25,29)/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=136.788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.604 g/mol | logS: -3.83497 | SlogP: 0.52817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138363 | Sterimol/B1: 2.53185 | Sterimol/B2: 3.94884 | Sterimol/B3: 4.56149 | |||
| Sterimol/B4: 11.163 | Sterimol/L: 14.8396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.114 | Positive charged surface: 419.162 | Negative charged surface: 303.582 | Volume: 435 | |||
| Hydrophobic surface: 520.553 | Hydrophilic surface: 206.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.