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| SMILES: | S(C(F)C1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C |
| InChI: | InChI=1/C11H13FN5O3S/c1-21-8(12)7-5(18)6(19)11(20-7)17-3-16-4-9(13)14-2-15-10(4)17/h2-3,5-8,11,18H,1H3,(H2,13,14,15)/q-1/t5-,6+,7-,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.3271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.321 g/mol | logS: -2.43304 | SlogP: 0.6399 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771622 | Sterimol/B1: 2.47696 | Sterimol/B2: 3.0412 | Sterimol/B3: 3.55474 | |||
| Sterimol/B4: 7.71089 | Sterimol/L: 14.7081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.305 | Positive charged surface: 302.067 | Negative charged surface: 195.238 | Volume: 254 | |||
| Hydrophobic surface: 203.147 | Hydrophilic surface: 294.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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