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| SMILES: | S(=O)(=O)([O-])CCN(CC)c1ccc(cc1)C(O)(c1ccc(N(CCS(=O)(=O)[O-] )CC)cc1)c1ccccc1 |
| InChI: | InChI=1/C27H34N2O7S2/c1-3-28(18-20-37(31,32)33)25-14-10-23(11-15-25)27(30,22-8-6-5-7-9-22)24-12-16-26(17-13-24)29(4-2)19-21-38(34,35)36/h5-17,30H,3-4,18-21H2,1-2H3,(H,31,32,33)(H,34,35,36)/p-2 |
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Potential Energy Epot(MMFF94)=105.849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 560.692 g/mol | logS: -5.38508 | SlogP: 3.0253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991528 | Sterimol/B1: 2.36745 | Sterimol/B2: 6.78677 | Sterimol/B3: 7.02178 | |||
| Sterimol/B4: 7.39173 | Sterimol/L: 19.6501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 846.651 | Positive charged surface: 443.152 | Negative charged surface: 403.499 | Volume: 509.375 | |||
| Hydrophobic surface: 537.51 | Hydrophilic surface: 309.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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