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| SMILES: | s1c2CCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1 |
| InChI: | InChI=1/C22H24N4O3S2/c27-21-20-17-7-4-8-18(17)30-22(20)24-19(23-21)15-25-10-12-26(13-11-25)31(28,29)14-9-16-5-2-1-3-6-16/h1-3,5-6,9,14H,4,7-8,10-13,15H2,(H,23,24,27)/b14-9+ |
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Potential Energy Epot(MMFF94)=115.386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.591 g/mol | logS: -4.70129 | SlogP: 2.62844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104814 | Sterimol/B1: 2.84319 | Sterimol/B2: 3.53993 | Sterimol/B3: 6.05247 | |||
| Sterimol/B4: 8.3402 | Sterimol/L: 19.3229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.94 | Positive charged surface: 445.148 | Negative charged surface: 265.792 | Volume: 408.125 | |||
| Hydrophobic surface: 575.555 | Hydrophilic surface: 135.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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