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| SMILES: | S1(=O)(=O)CC(NC(=O)CN(CC)c2nc(nc3c2cccc3)-c2cccnc2)CC1 |
| InChI: | InChI=1/C21H23N5O3S/c1-2-26(13-19(27)23-16-9-11-30(28,29)14-16)21-17-7-3-4-8-18(17)24-20(25-21)15-6-5-10-22-12-15/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,23,27)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=126.131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.513 g/mol | logS: -4.76217 | SlogP: 1.8214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0940139 | Sterimol/B1: 2.54593 | Sterimol/B2: 5.12139 | Sterimol/B3: 7.19851 | |||
| Sterimol/B4: 8.11712 | Sterimol/L: 18.0871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.631 | Positive charged surface: 436.849 | Negative charged surface: 249.602 | Volume: 387 | |||
| Hydrophobic surface: 519.694 | Hydrophilic surface: 173.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.