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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)C1CCNCC1 |
| InChI: | InChI=1/C21H29N5O4S/c27-18-15(3-1-7-23-18)24-19(28)16-13-25(20(29)14-5-8-22-9-6-14)10-11-26(16)21(30)17-4-2-12-31-17/h2,4,12,14-16,22H,1,3,5-11,13H2,(H,23,27)(H,24,28)/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=172.594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.56 g/mol | logS: -2.42043 | SlogP: -0.2045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655488 | Sterimol/B1: 3.21481 | Sterimol/B2: 3.70412 | Sterimol/B3: 3.82276 | |||
| Sterimol/B4: 12.3044 | Sterimol/L: 15.7324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.776 | Positive charged surface: 510.409 | Negative charged surface: 177.367 | Volume: 405.125 | |||
| Hydrophobic surface: 543.144 | Hydrophilic surface: 144.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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