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| SMILES: | S(Cc1ccccc1)C1=N\C(\Nc2n(cnc12)C1OC(CO)C(O)C1[O-])=N\O |
| InChI: | InChI=1/C17H18N5O5S/c23-6-10-12(24)13(25)16(27-10)22-8-18-11-14(22)19-17(21-26)20-15(11)28-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24,26H,6-7H2,(H,19,20,21)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.1669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.427 g/mol | logS: -3.42093 | SlogP: 1.1454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0568615 | Sterimol/B1: 3.36495 | Sterimol/B2: 3.47886 | Sterimol/B3: 3.99433 | |||
| Sterimol/B4: 7.8188 | Sterimol/L: 17.8958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.15 | Positive charged surface: 379.725 | Negative charged surface: 247.425 | Volume: 346.125 | |||
| Hydrophobic surface: 380.151 | Hydrophilic surface: 246.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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