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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccccc2)CCC )cc1 |
| InChI: | InChI=1/C20H22N4O3S/c1-3-7-18-19(20(25)24(23-18)16-8-5-4-6-9-16)14(2)22-15-10-12-17(13-11-15)28(21,26)27/h4-6,8-13H,3,7H2,1-2H3,(H3,21,22,23,25,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=94.6956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.479 g/mol | logS: -5.32233 | SlogP: 3.547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283624 | Sterimol/B1: 1.969 | Sterimol/B2: 3.20925 | Sterimol/B3: 3.26045 | |||
| Sterimol/B4: 11.4866 | Sterimol/L: 18.5849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.786 | Positive charged surface: 353.344 | Negative charged surface: 316.442 | Volume: 365.5 | |||
| Hydrophobic surface: 501.051 | Hydrophilic surface: 168.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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