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| SMILES: | [SH+]=C1N=C(Nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C10H12N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-17H,1H2,(H3,11,13,14,20)/q-1/p+1/t3-,5+,6+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.7728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.311 g/mol | logS: -1.85666 | SlogP: -2.4743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112271 | Sterimol/B1: 3.12876 | Sterimol/B2: 3.21206 | Sterimol/B3: 4.04627 | |||
| Sterimol/B4: 6.54314 | Sterimol/L: 12.6053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.344 | Positive charged surface: 289.153 | Negative charged surface: 169.191 | Volume: 239.25 | |||
| Hydrophobic surface: 191.184 | Hydrophilic surface: 267.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 1 | |||
| 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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