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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N2N(C(O)=C(CCCC)C2=O)c2ccc(S(=O)([O- ])=[NH])cc2)cc1 |
| InChI: | InChI=1/C19H21N4O6S2/c1-2-3-4-17-18(24)22(13-5-9-15(10-6-13)30(20,26)27)23(19(17)25)14-7-11-16(12-8-14)31(21,28)29/h5-12H,2-4H2,1H3,(H4-,20,21,24,25,26,27,28,29)/q-1/p-1 |
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Potential Energy Epot(MMFF94)=90.0686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.523 g/mol | logS: -5.52702 | SlogP: 2.3578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750219 | Sterimol/B1: 3.07236 | Sterimol/B2: 4.23681 | Sterimol/B3: 7.24198 | |||
| Sterimol/B4: 7.66331 | Sterimol/L: 17.4334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.91 | Positive charged surface: 334.976 | Negative charged surface: 363.934 | Volume: 390.875 | |||
| Hydrophobic surface: 404.279 | Hydrophilic surface: 294.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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