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| SMILES: | S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(CC(C)C)C(=O)N)CC(=O)[O-] |
| InChI: | InChI=1/C18H30N4O7S/c1-10(2)5-12(17(19)28)21-18(29)13-6-11(20-14(24)7-23)3-4-22(13)15(25)8-30-9-16(26)27/h10-13,23H,3-9H2,1-2H3,(H2,19,28)(H,20,24)(H,21,29)(H,26,27)/p-1/t11-,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.5253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.517 g/mol | logS: -3.43825 | SlogP: -3.0462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116387 | Sterimol/B1: 3.4604 | Sterimol/B2: 4.79423 | Sterimol/B3: 5.61116 | |||
| Sterimol/B4: 10.244 | Sterimol/L: 15.1688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.997 | Positive charged surface: 438.059 | Negative charged surface: 270.938 | Volume: 403.875 | |||
| Hydrophobic surface: 361.991 | Hydrophilic surface: 347.006 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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