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| SMILES: | S(SCC([NH3+])C(=O)[O-])C(C(SSCC([NH3+])C(=O)[O-])C(=O)[O-])C (=O)[O-] |
| InChI: | InChI=1/C10H16N2O8S4/c11-3(7(13)14)1-21-23-5(9(17)18)6(10(19)20)24-22-2-4(12)8(15)16/h3-6H,1-2,11-12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t3-,4-,5-,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.0661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.492 g/mol | logS: -4.141 | SlogP: -7.293 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.140267 | Sterimol/B1: 2.72701 | Sterimol/B2: 4.57328 | Sterimol/B3: 4.94127 | |||
| Sterimol/B4: 7.01849 | Sterimol/L: 14.5346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.524 | Positive charged surface: 221.952 | Negative charged surface: 336.572 | Volume: 312 | |||
| Hydrophobic surface: 98.7034 | Hydrophilic surface: 459.8206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | Basic groups: 2 | |||
| 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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