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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH2+]CCCc1ccccc1 |
| InChI: | InChI=1/C19H25N3O3S/c20-26(24,25)18-10-8-17(9-11-18)12-14-22-19(23)15-21-13-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,21H,4,7,12-15H2,(H,22,23)(H2,20,24,25)/p+1 |
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Potential Energy Epot(MMFF94)=24.2179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.501 g/mol | logS: -3.59278 | SlogP: 0.18884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0301054 | Sterimol/B1: 2.47588 | Sterimol/B2: 3.65491 | Sterimol/B3: 3.68351 | |||
| Sterimol/B4: 5.19345 | Sterimol/L: 23.9428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.141 | Positive charged surface: 444.334 | Negative charged surface: 265.807 | Volume: 366.25 | |||
| Hydrophobic surface: 492.804 | Hydrophilic surface: 217.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
