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| SMILES: | s1cccc1C1C2C(N=C(C)C1C(=O)Nc1ncc(cc1)C)=CC(CC2=O)C |
| InChI: | InChI=1/C22H23N3O2S/c1-12-6-7-18(23-11-12)25-22(27)19-14(3)24-15-9-13(2)10-16(26)20(15)21(19)17-5-4-8-28-17/h4-9,11,13,19-21H,10H2,1-3H3,(H,23,25,27)/t13-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.4815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.511 g/mol | logS: -3.73706 | SlogP: 4.37352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14947 | Sterimol/B1: 2.27087 | Sterimol/B2: 4.69415 | Sterimol/B3: 6.38754 | |||
| Sterimol/B4: 6.94104 | Sterimol/L: 17.295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.53 | Positive charged surface: 411.458 | Negative charged surface: 219.072 | Volume: 371.875 | |||
| Hydrophobic surface: 538.423 | Hydrophilic surface: 92.107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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