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| SMILES: | S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NCCCC(O)=O)C |
| InChI: | InChI=1/C17H21N3O5S/c1-26-10-8-13(15(23)18-9-4-7-14(21)22)20-16(24)11-5-2-3-6-12(11)19-17(20)25/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,23)(H,19,25)(H,21,22)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.437 g/mol | logS: -3.27766 | SlogP: 1.777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694444 | Sterimol/B1: 2.45662 | Sterimol/B2: 3.65061 | Sterimol/B3: 4.32751 | |||
| Sterimol/B4: 9.78387 | Sterimol/L: 18.7515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.146 | Positive charged surface: 386.118 | Negative charged surface: 255.028 | Volume: 340.875 | |||
| Hydrophobic surface: 397.021 | Hydrophilic surface: 244.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
