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| SMILES: | S(=O)(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C |
| InChI: | InChI=1/C11H14N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7-,8-,11-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.7853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.33 g/mol | logS: -1.49739 | SlogP: -1.0601 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116318 | Sterimol/B1: 2.22183 | Sterimol/B2: 3.817 | Sterimol/B3: 4.09449 | |||
| Sterimol/B4: 7.7366 | Sterimol/L: 14.9283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.971 | Positive charged surface: 336.579 | Negative charged surface: 172.392 | Volume: 256.625 | |||
| Hydrophobic surface: 239.381 | Hydrophilic surface: 269.59 | |||||
| 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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