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| SMILES: | S1C2N(C(=O)C2NC(=O)Cc2ccccc2C[NH3+])C(C(=O)[O-])=C(C1)CSc1nn nn1CC(=O)[O-] |
| InChI: | InChI=1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/p-1/t15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.0669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.555 g/mol | logS: -4.82549 | SlogP: -3.56363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484122 | Sterimol/B1: 2.83754 | Sterimol/B2: 3.97227 | Sterimol/B3: 5.99515 | |||
| Sterimol/B4: 7.31775 | Sterimol/L: 21.4451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.456 | Positive charged surface: 353.181 | Negative charged surface: 363.335 | Volume: 432.875 | |||
| Hydrophobic surface: 346.297 | Hydrophilic surface: 433.159 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| 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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