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| SMILES: | S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH] )cc1)=O |
| InChI: | InChI=1/C19H21N3O7S2/c20-30(25,26)16-8-6-15(7-9-16)21-18(23)13-29-19(24)14-4-3-5-17(12-14)31(27,28)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H3,20,21,23,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=51.4245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.515 g/mol | logS: -4.47998 | SlogP: 1.2382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.041115 | Sterimol/B1: 2.48637 | Sterimol/B2: 4.29351 | Sterimol/B3: 4.61586 | |||
| Sterimol/B4: 6.49672 | Sterimol/L: 21.8483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.434 | Positive charged surface: 371.267 | Negative charged surface: 342.167 | Volume: 390.25 | |||
| Hydrophobic surface: 455.803 | Hydrophilic surface: 257.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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