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| SMILES: | s1cccc1S(=O)(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc 1 |
| InChI: | InChI=1/C24H23N3O5S2/c1-32-18-7-4-15(5-8-18)16-6-9-20-19(13-16)24(29)27-11-10-17(14-21(27)23(28)25-20)26-34(30,31)22-3-2-12-33-22/h2-9,12-13,17,21,26H,10-11,14H2,1H3,(H,25,28)/t17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.596 g/mol | logS: -6.40242 | SlogP: 3.3275 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322015 | Sterimol/B1: 2.94341 | Sterimol/B2: 3.10984 | Sterimol/B3: 4.04941 | |||
| Sterimol/B4: 6.83418 | Sterimol/L: 21.676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.488 | Positive charged surface: 398.815 | Negative charged surface: 314.602 | Volume: 427.875 | |||
| Hydrophobic surface: 558.831 | Hydrophilic surface: 165.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.