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| SMILES: | S(CC(=O)NC1C2OCC(Nc3nc(ccn3)-c3cc(F)ccc3)C2OC1)CC(=O)[O-] |
| InChI: | InChI=1/C20H21FN4O5S/c21-12-3-1-2-11(6-12)13-4-5-22-20(24-13)25-15-8-30-18-14(7-29-19(15)18)23-16(26)9-31-10-17(27)28/h1-6,14-15,18-19H,7-10H2,(H,23,26)(H,27,28)(H,22,24,25)/p-1/t14-,15-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.5547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.467 g/mol | logS: -5.3798 | SlogP: -0.1713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0272238 | Sterimol/B1: 2.49856 | Sterimol/B2: 3.46172 | Sterimol/B3: 4.34765 | |||
| Sterimol/B4: 7.2062 | Sterimol/L: 23.4245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.044 | Positive charged surface: 428.007 | Negative charged surface: 289.841 | Volume: 385.5 | |||
| Hydrophobic surface: 481.801 | Hydrophilic surface: 241.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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