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| SMILES: | S=C(N)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H14N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-19H,2H2,(H2,14,22)(H2,13,15,16)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.0626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.341 g/mol | logS: -2.68247 | SlogP: -1.2071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109925 | Sterimol/B1: 3.8325 | Sterimol/B2: 4.24058 | Sterimol/B3: 4.53175 | |||
| Sterimol/B4: 6.44958 | Sterimol/L: 13.7158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.204 | Positive charged surface: 312.751 | Negative charged surface: 190.723 | Volume: 267.25 | |||
| Hydrophobic surface: 152.98 | Hydrophilic surface: 355.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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