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| SMILES: | S=C1N\C(=N/c2ccccc2)\C2(N1c1cc(ccc1)C(=O)[O-])CCCCC2 |
| InChI: | InChI=1/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27)/p-1 |
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Potential Energy Epot(MMFF94)=77.6638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.476 g/mol | logS: -6.94987 | SlogP: 3.1777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108164 | Sterimol/B1: 3.9292 | Sterimol/B2: 4.10562 | Sterimol/B3: 4.42256 | |||
| Sterimol/B4: 7.47374 | Sterimol/L: 16.744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.796 | Positive charged surface: 322.286 | Negative charged surface: 291.509 | Volume: 357.875 | |||
| Hydrophobic surface: 445.035 | Hydrophilic surface: 168.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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