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| SMILES: | s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)C |
| InChI: | InChI=1/C24H28N4O3S2/c1-17-7-8-19-20(15-17)32-24-22(19)23(29)25-21(26-24)16-27-10-12-28(13-11-27)33(30,31)14-9-18-5-3-2-4-6-18/h2-6,9,14,17H,7-8,10-13,15-16H2,1H3,(H,25,26,29)/b14-9+/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.9592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.645 g/mol | logS: -5.73173 | SlogP: 3.26454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362239 | Sterimol/B1: 2.68075 | Sterimol/B2: 4.09737 | Sterimol/B3: 4.26437 | |||
| Sterimol/B4: 9.30857 | Sterimol/L: 20.2416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.651 | Positive charged surface: 488.738 | Negative charged surface: 274.912 | Volume: 440.5 | |||
| Hydrophobic surface: 613.145 | Hydrophilic surface: 150.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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