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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(C(O)CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H13N4O5S/c16-1-4(17)8-6(18)7(19)11(20-8)15-3-14-5-9(15)12-2-13-10(5)21/h2-4,6-8,11,16-18H,1H2,(H,12,13,21)/q-1/t4-,6+,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.9823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.314 g/mol | logS: -1.73699 | SlogP: -1.4815 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120282 | Sterimol/B1: 2.59607 | Sterimol/B2: 3.79967 | Sterimol/B3: 4.29903 | |||
| Sterimol/B4: 6.07533 | Sterimol/L: 13.4368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.578 | Positive charged surface: 280.491 | Negative charged surface: 196.088 | Volume: 251.875 | |||
| Hydrophobic surface: 189.978 | Hydrophilic surface: 286.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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