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| SMILES: | s1c2c(nc1NCc1ccccc1)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O) CC1)C |
| InChI: | InChI=1/C29H41N3O3S/c1-19-10-13-32(14-11-19)25(35)15-21-26-22(36-27(31-26)30-17-20-7-5-4-6-8-20)16-23-28(21,2)12-9-24(34)29(23,3)18-33/h4-8,19,21,23-24,33-34H,9-18H2,1-3H3,(H,30,31)/t21-,23+,24-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=190.571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.731 g/mol | logS: -5.13106 | SlogP: 5.08567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.083945 | Sterimol/B1: 2.30347 | Sterimol/B2: 2.95589 | Sterimol/B3: 5.06623 | |||
| Sterimol/B4: 10.7079 | Sterimol/L: 18.9782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.869 | Positive charged surface: 565.807 | Negative charged surface: 229.063 | Volume: 498.5 | |||
| Hydrophobic surface: 624.078 | Hydrophilic surface: 170.791 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.