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| SMILES: | S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccc(S(=O)(=O)NC2 CC2)cc1 |
| InChI: | InChI=1/C22H26N4O4S2/c1-15-2-9-20-21(14-15)24-22(23-20)16-10-12-26(13-11-16)32(29,30)19-7-5-18(6-8-19)31(27,28)25-17-3-4-17/h2,5-9,14,16-17,25H,3-4,10-13H2,1H3,(H,23,24) |
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Potential Energy Epot(MMFF94)=39.7063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.606 g/mol | logS: -4.67055 | SlogP: 2.88032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642687 | Sterimol/B1: 2.67341 | Sterimol/B2: 3.09873 | Sterimol/B3: 4.53283 | |||
| Sterimol/B4: 8.6186 | Sterimol/L: 19.9693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.724 | Positive charged surface: 428.333 | Negative charged surface: 313.39 | Volume: 419.125 | |||
| Hydrophobic surface: 523.415 | Hydrophilic surface: 218.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.