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| SMILES: | S(c1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C22H20N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,23,24)(H,26,29,30) |
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Potential Energy Epot(MMFF94)=20.1443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.508 g/mol | logS: -7.2939 | SlogP: 4.10937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664978 | Sterimol/B1: 3.12702 | Sterimol/B2: 3.83874 | Sterimol/B3: 4.82457 | |||
| Sterimol/B4: 9.35391 | Sterimol/L: 17.9161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.856 | Positive charged surface: 418.791 | Negative charged surface: 274.065 | Volume: 392.875 | |||
| Hydrophobic surface: 509.891 | Hydrophilic surface: 182.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.