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| SMILES: | s1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CCS(=O)(=O)C)C(=O)N |
| InChI: | InChI=1/C17H23N3O7S2/c1-29(26,27)6-4-10(15(18)23)19-16(24)9-7-11(14(22)12(21)8-9)20-17(25)13-3-2-5-28-13/h2-3,5,7,10-12,14,21-22H,4,6,8H2,1H3,(H2,18,23)(H,19,24)(H,20,25)/t10-,11+,12+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.2596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.517 g/mol | logS: -2.24284 | SlogP: -1.6968 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069753 | Sterimol/B1: 3.09668 | Sterimol/B2: 3.62282 | Sterimol/B3: 5.02243 | |||
| Sterimol/B4: 8.11158 | Sterimol/L: 18.9432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.377 | Positive charged surface: 370.004 | Negative charged surface: 323.373 | Volume: 374.875 | |||
| Hydrophobic surface: 374.035 | Hydrophilic surface: 319.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.