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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c1ccc([N+]( =O)[O-])cc1[N+](=O)[O-] |
| InChI: | InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(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,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.71 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: 0.0405699 | Sterimol/B1: 3.05506 | Sterimol/B2: 3.80457 | Sterimol/B3: 5.59992 | |||
| Sterimol/B4: 9.27855 | Sterimol/L: 19.3814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.375 | Positive charged surface: 321.7 | Negative charged surface: 393.675 | Volume: 376.5 | |||
| Hydrophobic surface: 238.641 | Hydrophilic surface: 476.734 | |||||
| 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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