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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N2C3=C(C(C(C(OCC)=O)=C2N)c2cccnc2)C( =O)CCC3)cc1 |
| InChI: | InChI=1/C23H24N4O5S/c1-2-32-23(29)21-19(14-5-4-12-26-13-14)20-17(6-3-7-18(20)28)27(22(21)24)15-8-10-16(11-9-15)33(25,30)31/h4-5,8-13,19H,2-3,6-7H2,1H3,(H4,24,25,29,30,31)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.2901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.526 g/mol | logS: -4.24834 | SlogP: 2.3975 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.150912 | Sterimol/B1: 2.70134 | Sterimol/B2: 2.87134 | Sterimol/B3: 6.9258 | |||
| Sterimol/B4: 8.52998 | Sterimol/L: 17.2676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.727 | Positive charged surface: 419.347 | Negative charged surface: 264.38 | Volume: 417.25 | |||
| Hydrophobic surface: 445.039 | Hydrophilic surface: 238.688 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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