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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C(/NC(=O)c1ccc(cc1) C)\C(=O)NCCCO |
| InChI: | InChI=1/C24H25N3O6S/c1-16-3-5-18(6-4-16)23(29)27-21(24(30)26-13-2-14-28)15-19-9-12-22(33-19)17-7-10-20(11-8-17)34(25,31)32/h3-12,15,28H,2,13-14H2,1H3,(H4,25,26,27,29,30,31,32)/p-1/b21-15+ |
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Potential Energy Epot(MMFF94)=74.5113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.537 g/mol | logS: -6.91375 | SlogP: 2.49612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.040126 | Sterimol/B1: 3.31439 | Sterimol/B2: 3.98381 | Sterimol/B3: 6.39237 | |||
| Sterimol/B4: 6.68071 | Sterimol/L: 21.8071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.251 | Positive charged surface: 414.989 | Negative charged surface: 359.262 | Volume: 440.375 | |||
| Hydrophobic surface: 550.223 | Hydrophilic surface: 224.028 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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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