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| SMILES: | S=C1C=C(Nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C11H13N4O4S/c12-6-1-5(20)7-10(14-6)15(3-13-7)11-9(18)8(17)4(2-16)19-11/h1,3-4,8-9,11,16-17H,2H2,(H3,12,14,20)/q-1/t4-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.8224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.315 g/mol | logS: -1.80558 | SlogP: -1.0281 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100346 | Sterimol/B1: 2.95253 | Sterimol/B2: 4.18071 | Sterimol/B3: 4.90947 | |||
| Sterimol/B4: 5.14555 | Sterimol/L: 12.8717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.178 | Positive charged surface: 275.397 | Negative charged surface: 185.781 | Volume: 243.375 | |||
| Hydrophobic surface: 202.261 | Hydrophilic surface: 258.917 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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