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| SMILES: | s1c(ccc1N(Cc1cc2c(N=C(NC2=O)C)cc1)C)C(=O)NC(CCC(=O)[O-])C(=O )[O-] |
| InChI: | InChI=1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.6085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.479 g/mol | logS: -4.75445 | SlogP: -0.1774 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122609 | Sterimol/B1: 2.42194 | Sterimol/B2: 3.77865 | Sterimol/B3: 5.86551 | |||
| Sterimol/B4: 10.229 | Sterimol/L: 16.9998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.877 | Positive charged surface: 390.711 | Negative charged surface: 328.166 | Volume: 399.125 | |||
| Hydrophobic surface: 413.536 | Hydrophilic surface: 305.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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