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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCCN(CC)c1ccccc1)c1nc[nH]c1 |
| InChI: | InChI=1/C19H27N5O3S/c1-2-23(17-8-4-3-5-9-17)12-10-21-19(25)16-7-6-11-24(14-16)28(26,27)18-13-20-15-22-18/h3-5,8-9,13,15-16H,2,6-7,10-12,14H2,1H3,(H,20,22)(H,21,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.4408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.523 g/mol | logS: -2.74431 | SlogP: 1.4531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0562687 | Sterimol/B1: 2.4676 | Sterimol/B2: 3.02361 | Sterimol/B3: 5.1456 | |||
| Sterimol/B4: 7.9544 | Sterimol/L: 18.2307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.033 | Positive charged surface: 456.268 | Negative charged surface: 219.765 | Volume: 379.5 | |||
| Hydrophobic surface: 486.838 | Hydrophilic surface: 189.195 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.