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| SMILES: | s1cccc1CC(=O)NC1CC(N(CC1)C(=O)C1[NH2+]CCC1)C(=O)NC(C(C)C)C(O C)=O |
| InChI: | InChI=1/C23H34N4O5S/c1-14(2)20(23(31)32-3)26-21(29)18-12-15(25-19(28)13-16-6-5-11-33-16)8-10-27(18)22(30)17-7-4-9-24-17/h5-6,11,14-15,17-18,20,24H,4,7-10,12-13H2,1-3H3,(H,25,28)(H,26,29)/p+1/t15-,17+,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.1251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.622 g/mol | logS: -3.62453 | SlogP: -0.19403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722709 | Sterimol/B1: 2.52163 | Sterimol/B2: 2.68329 | Sterimol/B3: 4.65449 | |||
| Sterimol/B4: 11.644 | Sterimol/L: 19.1712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.589 | Positive charged surface: 548.606 | Negative charged surface: 235.983 | Volume: 458.375 | |||
| Hydrophobic surface: 597.723 | Hydrophilic surface: 186.866 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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