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| SMILES: | S(SCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)[O-])CC(NC(=O)c1nc2c(nc1)c ccc2)C(=O)[O-] |
| InChI: | InChI=1/C24H20N6O6S2/c31-21(17-9-25-13-5-1-3-7-15(13)27-17)29-19(23(33)34)11-37-38-12-20(24(35)36)30-22(32)18-10-26-14-6-2-4-8-16(14)28-18/h1-10,19-20H,11-12H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-2/t19-,20+ |
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Potential Energy Epot(MMFF94)=152.622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 550.576 g/mol | logS: -4.98398 | SlogP: -0.6488 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.151301 | Sterimol/B1: 3.17803 | Sterimol/B2: 6.28244 | Sterimol/B3: 6.44056 | |||
| Sterimol/B4: 6.84709 | Sterimol/L: 18.3893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.603 | Positive charged surface: 371.394 | Negative charged surface: 398.21 | Volume: 463.375 | |||
| Hydrophobic surface: 408.632 | Hydrophilic surface: 360.971 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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