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| SMILES: | Clc1cc(ccc1Cl)C(SCC(N)C(O)=O)\C(=C(\O)/CCSCC(N)C(O)=O)\C(=O) C |
| 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/h2-3,6,13-14,17,25H,4-5,7-8,22-23H2,1H3,(H,26,27)(H,28,29)/b16-15-/t13-,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.007 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: 0.086844 | Sterimol/B1: 2.40976 | Sterimol/B2: 2.60382 | Sterimol/B3: 6.42558 | |||
| Sterimol/B4: 9.17829 | Sterimol/L: 19.9932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.418 | Positive charged surface: 405.739 | Negative charged surface: 358.679 | Volume: 425.75 | |||
| Hydrophobic surface: 392.73 | Hydrophilic surface: 371.688 | |||||
| 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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