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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1nc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C21H18N5O2S/c22-29(27,28)17-9-7-15(8-10-17)11-13-24-21-18-5-1-2-6-19(18)25-20(26-21)16-4-3-12-23-14-16/h1-10,12,14H,11,13H2,(H2-,22,24,25,26,27,28)/q-1 |
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Potential Energy Epot(MMFF94)=70.8124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.474 g/mol | logS: -5.75003 | SlogP: 3.31797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0346419 | Sterimol/B1: 2.57148 | Sterimol/B2: 3.5804 | Sterimol/B3: 3.71912 | |||
| Sterimol/B4: 11.6188 | Sterimol/L: 18.3474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.459 | Positive charged surface: 363.23 | Negative charged surface: 302.158 | Volume: 368.875 | |||
| Hydrophobic surface: 508.127 | Hydrophilic surface: 168.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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