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| SMILES: | S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C([O-])C1O)(=O)(=O)C |
| InChI: | InChI=1/C11H14N5O7S/c1-24(20,21)22-2-4-6(17)7(18)10(23-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17H,2H2,1H3,(H3,12,14,15,19)/q-1/t4-,6+,7+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.8379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.327 g/mol | logS: -1.30545 | SlogP: -2.2982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657381 | Sterimol/B1: 2.54787 | Sterimol/B2: 3.4101 | Sterimol/B3: 4.43077 | |||
| Sterimol/B4: 7.24252 | Sterimol/L: 15.5314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.572 | Positive charged surface: 300.991 | Negative charged surface: 232.581 | Volume: 274.375 | |||
| Hydrophobic surface: 195.327 | Hydrophilic surface: 338.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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