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| SMILES: | S(CC(NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1ccc([N+]( =O)[O-])cc1[N+](=O)[O-] |
| InChI: | InChI=1/C16H19N5O10S/c17-6-13(22)18-10(15(25)19-9(16(26)27)2-4-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,22)(H,19,25)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.7515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.411 g/mol | logS: -4.59512 | SlogP: -3.9134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121404 | Sterimol/B1: 2.49112 | Sterimol/B2: 5.12327 | Sterimol/B3: 6.2671 | |||
| Sterimol/B4: 6.5702 | Sterimol/L: 17.7289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.975 | Positive charged surface: 291.039 | Negative charged surface: 371.936 | Volume: 373.125 | |||
| Hydrophobic surface: 209.98 | Hydrophilic surface: 452.995 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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