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| SMILES: | s1cccc1C([NH+]1CCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C16H18N2O2S/c1-11-5-2-8-17-14(11)15(13-7-4-10-21-13)18-9-3-6-12(18)16(19)20/h2,4-5,7-8,10,12,15H,3,6,9H2,1H3,(H,19,20)/p+1/t12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.1406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.406 g/mol | logS: -2.40998 | SlogP: 1.76832 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.282353 | Sterimol/B1: 2.22085 | Sterimol/B2: 5.14252 | Sterimol/B3: 6.06112 | |||
| Sterimol/B4: 6.55044 | Sterimol/L: 10.4981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.589 | Positive charged surface: 317.041 | Negative charged surface: 196.549 | Volume: 291.25 | |||
| Hydrophobic surface: 432.447 | Hydrophilic surface: 81.142 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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