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| SMILES: | S(CC=C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C15H15N4O4S/c1-2-3-24-14-10-8(4-16)5-19(13(10)17-7-18-14)15-12(22)11(21)9(6-20)23-15/h2,5,7,9,11-12,15,20-21H,1,3,6H2/q-1/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.5689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.375 g/mol | logS: -3.52464 | SlogP: 0.726284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500197 | Sterimol/B1: 3.17107 | Sterimol/B2: 4.23587 | Sterimol/B3: 5.27636 | |||
| Sterimol/B4: 5.28937 | Sterimol/L: 17.456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.83 | Positive charged surface: 338.894 | Negative charged surface: 227.038 | Volume: 303.75 | |||
| Hydrophobic surface: 232.833 | Hydrophilic surface: 337.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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: 1 | ||||
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