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| SMILES: | S(Cc1ccc(cc1)C#N)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[ O-] |
| InChI: | InChI=1/C18H22N4O6S/c19-7-11-1-3-12(4-2-11)9-29-10-14(17(26)21-8-16(24)25)22-15(23)6-5-13(20)18(27)28/h1-4,13-14H,5-6,8-10,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.454 g/mol | logS: -3.30963 | SlogP: -3.45062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764126 | Sterimol/B1: 2.39217 | Sterimol/B2: 4.75372 | Sterimol/B3: 5.30782 | |||
| Sterimol/B4: 11.9829 | Sterimol/L: 17.4923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.347 | Positive charged surface: 414.651 | Negative charged surface: 316.696 | Volume: 376.25 | |||
| Hydrophobic surface: 315.319 | Hydrophilic surface: 416.028 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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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