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| SMILES: | S(OC1C(O)C(OC1CO)N1C=C([N+](=O)[O-])C(=NC1=O)N)(=O)(=O)c1ccc (cc1)C |
| InChI: | InChI=1/C16H18N4O9S/c1-8-2-4-9(5-3-8)30(26,27)29-13-11(7-21)28-15(12(13)22)19-6-10(20(24)25)14(17)18-16(19)23/h2-6,11-13,15,21-22H,7H2,1H3,(H2,17,18,23)/t11-,12-,13+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.405 g/mol | logS: -3.76472 | SlogP: -0.94208 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148766 | Sterimol/B1: 2.3469 | Sterimol/B2: 4.78541 | Sterimol/B3: 4.81088 | |||
| Sterimol/B4: 9.25494 | Sterimol/L: 14.6292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.97 | Positive charged surface: 320.176 | Negative charged surface: 289.794 | Volume: 345.5 | |||
| Hydrophobic surface: 255.923 | Hydrophilic surface: 354.047 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.