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| SMILES: | S(CC(=O)NC1CC(N(C1)C(=O)COCC(=O)N1CC(NC(=O)C2CC2)CC1C(=O)[O- ])C(=O)[O-])C |
| InChI: | InChI=1/C21H30N4O9S/c1-35-10-16(26)22-12-4-14(20(30)31)24(6-12)17(27)8-34-9-18(28)25-7-13(5-15(25)21(32)33)23-19(29)11-2-3-11/h11-15H,2-10H2,1H3,(H,22,26)(H,23,29)(H,30,31)(H,32,33)/p-2/t12-,13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.6613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.54 g/mol | logS: -2.72602 | SlogP: -4.5528 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0578467 | Sterimol/B1: 2.22498 | Sterimol/B2: 2.79492 | Sterimol/B3: 5.5212 | |||
| Sterimol/B4: 9.29803 | Sterimol/L: 20.5039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.507 | Positive charged surface: 476.849 | Negative charged surface: 337.658 | Volume: 445.375 | |||
| Hydrophobic surface: 464.273 | Hydrophilic surface: 350.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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