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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C1CC [NH2+]CC1 |
| InChI: | InChI=1/C27H34N4O6S/c1-36-20-7-5-18(6-8-20)16-21(27(35)37-2)29-24(32)22-17-30(25(33)19-9-11-28-12-10-19)13-14-31(22)26(34)23-4-3-15-38-23/h3-8,15,19,21-22,28H,9-14,16-17H2,1-2H3,(H,29,32)/p+1/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.665 g/mol | logS: -3.95901 | SlogP: 0.28357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.328843 | Sterimol/B1: 2.02123 | Sterimol/B2: 7.6637 | Sterimol/B3: 8.94905 | |||
| Sterimol/B4: 8.95502 | Sterimol/L: 16.5511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.821 | Positive charged surface: 603.202 | Negative charged surface: 213.619 | Volume: 515.5 | |||
| Hydrophobic surface: 662.325 | Hydrophilic surface: 154.496 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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