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| SMILES: | S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCC[NH+](C)C |
| InChI: | InChI=1/C21H30FN3O2S/c1-24(2)12-11-23-19(26)18-14-28-21(15-7-4-3-5-8-15)25(18)20(27)16-9-6-10-17(22)13-16/h6,9-10,13,15,18,21H,3-5,7-8,11-12,14H2,1-2H3,(H,23,26)/p+1/t18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.6984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.562 g/mol | logS: -4.96189 | SlogP: 1.5504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0830646 | Sterimol/B1: 2.43161 | Sterimol/B2: 5.16077 | Sterimol/B3: 5.36486 | |||
| Sterimol/B4: 6.51551 | Sterimol/L: 17.9912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.533 | Positive charged surface: 489.161 | Negative charged surface: 178.373 | Volume: 399.875 | |||
| Hydrophobic surface: 535.196 | Hydrophilic surface: 132.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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