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| SMILES: | S(C)C=1NC(=O)c2c(n(nc2)C2OC(CO)C(O)C2[O-])N=1 |
| InChI: | InChI=1/C11H13N4O5S/c1-21-11-13-8-4(9(19)14-11)2-12-15(8)10-7(18)6(17)5(3-16)20-10/h2,5-7,10,16-17H,3H2,1H3,(H,13,14,19)/q-1/t5-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.314 g/mol | logS: -1.51671 | SlogP: -0.8778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113524 | Sterimol/B1: 2.40656 | Sterimol/B2: 3.77944 | Sterimol/B3: 4.08481 | |||
| Sterimol/B4: 8.40899 | Sterimol/L: 13.4092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.412 | Positive charged surface: 289.872 | Negative charged surface: 207.54 | Volume: 252.625 | |||
| Hydrophobic surface: 240.637 | Hydrophilic surface: 256.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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