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| SMILES: | s1c2CCCCc2c2c1N=C(NC2=O)CSCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc 1 |
| InChI: | InChI=1/C21H24N4O4S3/c22-32(28,29)14-7-5-13(6-8-14)9-10-23-18(26)12-30-11-17-24-20(27)19-15-3-1-2-4-16(15)31-21(19)25-17/h5-8H,1-4,9-12H2,(H4,22,23,24,25,26,27,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=43.447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.637 g/mol | logS: -6.49009 | SlogP: 2.46391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0232914 | Sterimol/B1: 2.3501 | Sterimol/B2: 4.54607 | Sterimol/B3: 5.00148 | |||
| Sterimol/B4: 5.79751 | Sterimol/L: 24.363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.454 | Positive charged surface: 437.804 | Negative charged surface: 325.65 | Volume: 423.5 | |||
| Hydrophobic surface: 509.427 | Hydrophilic surface: 254.027 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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