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| SMILES: | S(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)NC(=O)C(N)CCC(=O)N |
| InChI: | InChI=1/C15H22N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25-26H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/t6-,7+,10-,11+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.6705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.455 g/mol | logS: -1.86905 | SlogP: -3.9064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148546 | Sterimol/B1: 4.25904 | Sterimol/B2: 4.66389 | Sterimol/B3: 5.38936 | |||
| Sterimol/B4: 6.87673 | Sterimol/L: 17.4854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.501 | Positive charged surface: 479.41 | Negative charged surface: 222.09 | Volume: 371.875 | |||
| Hydrophobic surface: 180.688 | Hydrophilic surface: 520.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.