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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCCCCC(=O)N |
| InChI: | InChI=1/C22H27N3O3S/c23-20(26)12-4-6-14-24-22(28)18-10-2-3-11-19(18)29-21(27)13-5-9-17-25-15-7-1-8-16-25/h1-3,7-8,10-11,15-16H,4-6,9,12-14,17H2,(H2-,23,24,26,28)/p+1 |
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Potential Energy Epot(MMFF94)=72.4063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.55 g/mol | logS: -4.19502 | SlogP: 3.1151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304636 | Sterimol/B1: 3.35159 | Sterimol/B2: 3.73726 | Sterimol/B3: 4.46949 | |||
| Sterimol/B4: 11.4833 | Sterimol/L: 19.58 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.4 | Positive charged surface: 521.736 | Negative charged surface: 238.664 | Volume: 406.625 | |||
| Hydrophobic surface: 546.738 | Hydrophilic surface: 213.662 | |||||
| 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: no related molecules available.