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| SMILES: | S(CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)NN)C1OCCCC1 |
| InChI: | InChI=1/C22H34N4O5S/c1-22(2,3)31-21(29)25-16(13-15-9-5-4-6-10-15)19(27)24-17(20(28)26-23)14-32-18-11-7-8-12-30-18/h4-6,9-10,16-18H,7-8,11-14,23H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t16-,17+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.603 g/mol | logS: -4.85139 | SlogP: 1.85687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06093 | Sterimol/B1: 3.4833 | Sterimol/B2: 4.95889 | Sterimol/B3: 6.44821 | |||
| Sterimol/B4: 6.94046 | Sterimol/L: 19.032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.299 | Positive charged surface: 538.509 | Negative charged surface: 234.79 | Volume: 443.75 | |||
| Hydrophobic surface: 519.131 | Hydrophilic surface: 254.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.