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| SMILES: | S(=O)([O-])(=[NH])c1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1 |
| InChI: | InChI=1/C18H21N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H3-,19,20,21,22,23,24,25,26)/q-1 |
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Potential Energy Epot(MMFF94)=36.6647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.471 g/mol | logS: -6.48101 | SlogP: 3.0272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047367 | Sterimol/B1: 2.097 | Sterimol/B2: 3.20781 | Sterimol/B3: 4.9151 | |||
| Sterimol/B4: 10.3272 | Sterimol/L: 16.6948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.443 | Positive charged surface: 432.553 | Negative charged surface: 220.889 | Volume: 355.875 | |||
| Hydrophobic surface: 437.926 | Hydrophilic surface: 215.517 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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