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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) |
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Potential Energy Epot(MMFF94)=132.474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.5 g/mol | logS: -4.40566 | SlogP: 3.5364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118106 | Sterimol/B1: 2.27763 | Sterimol/B2: 3.77475 | Sterimol/B3: 7.76556 | |||
| Sterimol/B4: 7.99592 | Sterimol/L: 20.8153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.439 | Positive charged surface: 400.075 | Negative charged surface: 328.364 | Volume: 414.25 | |||
| Hydrophobic surface: 425.621 | Hydrophilic surface: 302.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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Ions/Tautomers related molecules
