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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)NC(CC(C)C)C(=O)[O-])= C(C1)C |
| InChI: | InChI=1/C22H28N4O5S/c1-11(2)9-14(22(30)31)24-19(28)17-12(3)10-32-21-16(20(29)26(17)21)25-18(27)15(23)13-7-5-4-6-8-13/h4-8,11,14-16,21H,9-10,23H2,1-3H3,(H,24,28)(H,25,27)(H,30,31)/p-1/t14-,15+,16+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.547 g/mol | logS: -5.03584 | SlogP: -0.2634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107494 | Sterimol/B1: 2.57514 | Sterimol/B2: 4.74328 | Sterimol/B3: 4.89922 | |||
| Sterimol/B4: 8.14753 | Sterimol/L: 18.1908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.248 | Positive charged surface: 392.992 | Negative charged surface: 299.798 | Volume: 427.875 | |||
| Hydrophobic surface: 424.133 | Hydrophilic surface: 302.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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