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| SMILES: | s1c(cc(NC(=O)C[NH2+]C2CCCCCCC2)c1C(OCC)=O)-c1ccccc1 |
| InChI: | InChI=1/C23H30N2O3S/c1-2-28-23(27)22-19(15-20(29-22)17-11-7-6-8-12-17)25-21(26)16-24-18-13-9-4-3-5-10-14-18/h6-8,11-12,15,18,24H,2-5,9-10,13-14,16H2,1H3,(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=63.2961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.578 g/mol | logS: -6.74189 | SlogP: 4.2066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034943 | Sterimol/B1: 2.57248 | Sterimol/B2: 3.11562 | Sterimol/B3: 4.12587 | |||
| Sterimol/B4: 12.1072 | Sterimol/L: 19.1821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.278 | Positive charged surface: 512.467 | Negative charged surface: 236.811 | Volume: 414.125 | |||
| Hydrophobic surface: 636.729 | Hydrophilic surface: 112.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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
