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| SMILES: | S(=O)(=O)(Nc1nc2c(nc1Nc1cc(O)c(cc1)C(=O)[O-])cccc2)c1ccc(NC( =O)C)cc1 |
| InChI: | InChI=1/C23H19N5O6S/c1-13(29)24-14-6-9-16(10-7-14)35(33,34)28-22-21(26-18-4-2-3-5-19(18)27-22)25-15-8-11-17(23(31)32)20(30)12-15/h2-12,30H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,31,32)/p-1 |
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Potential Energy Epot(MMFF94)=61.9588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.492 g/mol | logS: -4.66611 | SlogP: 2.2017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165887 | Sterimol/B1: 2.48897 | Sterimol/B2: 4.55416 | Sterimol/B3: 7.66284 | |||
| Sterimol/B4: 8.58362 | Sterimol/L: 19.8676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.876 | Positive charged surface: 363.557 | Negative charged surface: 366.319 | Volume: 418.75 | |||
| Hydrophobic surface: 443.025 | Hydrophilic surface: 286.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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