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| SMILES: | S(=O)(=O)(NC(C(O)c1ccccc1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C )c(OCC)cc1 |
| InChI: | InChI=1/C26H31N5O5S/c1-5-10-20-22-23(31(4)29-20)26(33)28-25(27-22)19-15-18(13-14-21(19)36-6-2)37(34,35)30-16(3)24(32)17-11-8-7-9-12-17/h7-9,11-16,24,30,32H,5-6,10H2,1-4H3,(H,27,28,33)/t16-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.1457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.63 g/mol | logS: -5.58084 | SlogP: 3.44807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116087 | Sterimol/B1: 2.38404 | Sterimol/B2: 3.2325 | Sterimol/B3: 5.76125 | |||
| Sterimol/B4: 9.53385 | Sterimol/L: 17.8596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.373 | Positive charged surface: 497.555 | Negative charged surface: 288.818 | Volume: 483.25 | |||
| Hydrophobic surface: 537.01 | Hydrophilic surface: 249.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.