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| SMILES: | S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)Cc1c2c([nH]c1)cccc2)C(= O)[O-])C |
| InChI: | InChI=1/C24H24N4O5S/c1-34-11-10-19(23(31)32)26-21(29)20(12-14-13-25-17-8-4-2-6-15(14)17)28-22(30)16-7-3-5-9-18(16)27-24(28)33/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.2471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.537 g/mol | logS: -5.57369 | SlogP: 1.75467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134951 | Sterimol/B1: 3.96453 | Sterimol/B2: 4.62859 | Sterimol/B3: 4.7679 | |||
| Sterimol/B4: 8.67871 | Sterimol/L: 16.9234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.796 | Positive charged surface: 399.064 | Negative charged surface: 340.015 | Volume: 435.125 | |||
| Hydrophobic surface: 498.896 | Hydrophilic surface: 242.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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