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| SMILES: | S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC(CCC[NH+](CC)CC)C |
| InChI: | InChI=1/C21H33N3O2S/c1-5-23(6-2)14-10-11-16(3)22-20(26)19-15-27-21(24(19)17(4)25)18-12-8-7-9-13-18/h7-9,12-13,16,19,21H,5-6,10-11,14-15H2,1-4H3,(H,22,26)/p+1/t16-,19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=40.0056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.588 g/mol | logS: -3.88507 | SlogP: 1.9542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137966 | Sterimol/B1: 2.48362 | Sterimol/B2: 4.50226 | Sterimol/B3: 6.29432 | |||
| Sterimol/B4: 7.57416 | Sterimol/L: 17.3771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.313 | Positive charged surface: 474.867 | Negative charged surface: 215.446 | Volume: 408.25 | |||
| Hydrophobic surface: 537.399 | Hydrophilic surface: 152.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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