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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1cc(ccc1)\C=C/C(=O)c1ccccc1) c(N)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C25H19N3O8S2/c26-20-14-19(37(31,32)33)12-17-13-22(38(34,35)36)24(25(30)23(17)20)28-27-18-8-4-5-15(11-18)9-10-21(29)16-6-2-1-3-7-16/h1-14,30H,26H2,(H,31,32,33)(H,34,35,36)/p-2/b10-9-,28-27+ |
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Potential Energy Epot(MMFF94)=120.742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 551.556 g/mol | logS: -7.3363 | SlogP: 4.2473 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0398155 | Sterimol/B1: 2.56105 | Sterimol/B2: 3.58124 | Sterimol/B3: 3.96926 | |||
| Sterimol/B4: 11.3849 | Sterimol/L: 18.3342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.347 | Positive charged surface: 311.807 | Negative charged surface: 445.835 | Volume: 449.75 | |||
| Hydrophobic surface: 468.342 | Hydrophilic surface: 299.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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