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| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C14H22N4O5S/c19-10(15-5-11(20)16-6-12(21)22)4-2-1-3-9-13-8(7-24-9)17-14(23)18-13/h8-9,13H,1-7H2,(H,15,19)(H,16,20)(H,21,22)(H2,17,18,23)/p-1/t8-,9-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.7343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.411 g/mol | logS: -1.98255 | SlogP: -2.3055 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0173238 | Sterimol/B1: 2.35912 | Sterimol/B2: 2.72271 | Sterimol/B3: 3.79792 | |||
| Sterimol/B4: 6.02935 | Sterimol/L: 22.0025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.765 | Positive charged surface: 423.825 | Negative charged surface: 208.94 | Volume: 316.5 | |||
| Hydrophobic surface: 291.136 | Hydrophilic surface: 341.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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