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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1 |
| InChI: | InChI=1/C19H20N4O5S/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/h2-3,6-11,15-16H,4-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.9557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.458 g/mol | logS: -2.9941 | SlogP: 2.19132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058598 | Sterimol/B1: 2.49258 | Sterimol/B2: 2.66993 | Sterimol/B3: 5.33792 | |||
| Sterimol/B4: 8.10542 | Sterimol/L: 18.01 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.657 | Positive charged surface: 399.475 | Negative charged surface: 255.182 | Volume: 359.875 | |||
| Hydrophobic surface: 415.213 | Hydrophilic surface: 239.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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Ions/Tautomers related molecules
