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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C19H22N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h6-11,15-16H,2-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/p-1/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=-27.274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.466 g/mol | logS: -4.41887 | SlogP: 1.08062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103196 | Sterimol/B1: 2.35768 | Sterimol/B2: 2.87753 | Sterimol/B3: 5.75646 | |||
| Sterimol/B4: 6.80982 | Sterimol/L: 15.6135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.698 | Positive charged surface: 350.302 | Negative charged surface: 234.396 | Volume: 366 | |||
| Hydrophobic surface: 394.674 | Hydrophilic surface: 190.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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