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| SMILES: | S(SCC([NH3+])C(=O)NC(C(=O)[O-])C)CC(N)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C12H22N4O6S2/c1-5(11(19)20)15-9(17)7(13)3-23-24-4-8(14)10(18)16-6(2)12(21)22/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t5-,6-,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.2656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.454 g/mol | logS: -2.55669 | SlogP: -5.1852 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0619943 | Sterimol/B1: 2.35456 | Sterimol/B2: 4.19871 | Sterimol/B3: 5.47267 | |||
| Sterimol/B4: 5.96384 | Sterimol/L: 17.6927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.881 | Positive charged surface: 350.987 | Negative charged surface: 278.894 | Volume: 324.625 | |||
| Hydrophobic surface: 211.174 | Hydrophilic surface: 418.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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