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| SMILES: | S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCC(=O)[O-])cc1 |
| InChI: | InChI=1/C16H18N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/p-1 |
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Potential Energy Epot(MMFF94)=-19.4592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.401 g/mol | logS: -3.40032 | SlogP: 0.36284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775413 | Sterimol/B1: 2.26858 | Sterimol/B2: 2.82254 | Sterimol/B3: 5.16439 | |||
| Sterimol/B4: 8.40665 | Sterimol/L: 19.2869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.694 | Positive charged surface: 338.995 | Negative charged surface: 276.699 | Volume: 327.75 | |||
| Hydrophobic surface: 369.632 | Hydrophilic surface: 246.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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