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| SMILES: | S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NCCCC(=O)[O-])C |
| InChI: | InChI=1/C17H21N3O5S/c1-26-10-8-13(15(23)18-9-4-7-14(21)22)20-16(24)11-5-2-3-6-12(11)19-17(20)25/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,23)(H,19,25)(H,21,22)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.7405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.429 g/mol | logS: -3.53811 | SlogP: 0.4423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0881605 | Sterimol/B1: 2.56356 | Sterimol/B2: 3.58824 | Sterimol/B3: 4.6372 | |||
| Sterimol/B4: 10.3494 | Sterimol/L: 18.0517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.656 | Positive charged surface: 361.049 | Negative charged surface: 285.608 | Volume: 341.125 | |||
| Hydrophobic surface: 395.349 | Hydrophilic surface: 251.307 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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