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| SMILES: | Clc1cc(ccc1Cl)C(SCC(N)C(O)=O)\C(=C(\O)/C)\C(=O)CCSCC(N)C(O)= O |
| InChI: | InChI=1/C19H24Cl2N2O6S2/c1-9(24)16(15(25)4-5-30-7-13(22)18(26)27)17(31-8-14(23)19(28)29)10-2-3-11(20)12(21)6-10/h2-3,6,13-14,17,24H,4-5,7-8,22-23H2,1H3,(H,26,27)(H,28,29)/b16-9-/t13-,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.447 g/mol | logS: -4.5953 | SlogP: 3.2114 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.202871 | Sterimol/B1: 2.35753 | Sterimol/B2: 2.4493 | Sterimol/B3: 9.27765 | |||
| Sterimol/B4: 10.4424 | Sterimol/L: 17.0328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.64 | Positive charged surface: 395.073 | Negative charged surface: 371.568 | Volume: 426.75 | |||
| Hydrophobic surface: 391.476 | Hydrophilic surface: 375.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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