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| SMILES: | S(C)c1nc(nn1C1OC(CO)C(O)C(O)C1[O-])NC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C17H21N4O6S/c1-8-3-5-9(6-4-8)14(26)18-16-19-17(28-2)21(20-16)15-13(25)12(24)11(23)10(7-22)27-15/h3-6,10-13,15,22-24H,7H2,1-2H3,(H,18,20,26)/q-1/t10-,11+,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.1708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.443 g/mol | logS: -3.97975 | SlogP: 0.06682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0964306 | Sterimol/B1: 3.36456 | Sterimol/B2: 4.41604 | Sterimol/B3: 5.09904 | |||
| Sterimol/B4: 9.32115 | Sterimol/L: 16.5285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.282 | Positive charged surface: 395.59 | Negative charged surface: 260.693 | Volume: 351.875 | |||
| Hydrophobic surface: 407.712 | Hydrophilic surface: 248.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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