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| SMILES: | S(CC(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccccc3)C2OC1)CC(=O)[O-] |
| InChI: | InChI=1/C20H22N4O5S/c25-16(10-30-11-17(26)27)22-14-8-28-19-15(9-29-18(14)19)24-20-21-7-6-13(23-20)12-4-2-1-3-5-12/h1-7,14-15,18-19H,8-11H2,(H,22,25)(H,26,27)(H,21,23,24)/p-1/t14-,15-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.1448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.477 g/mol | logS: -5.08482 | SlogP: -0.3104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0273206 | Sterimol/B1: 3.08556 | Sterimol/B2: 3.75159 | Sterimol/B3: 4.04528 | |||
| Sterimol/B4: 6.58647 | Sterimol/L: 23.4129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.148 | Positive charged surface: 439.311 | Negative charged surface: 268.587 | Volume: 383 | |||
| Hydrophobic surface: 473.238 | Hydrophilic surface: 238.91 | |||||
| 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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