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| SMILES: | S=C1NC(=Nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1[O-])N |
| InChI: | InChI=1/C13H16N5O4S/c1-13(2)20-3-5-8(22-13)7(19)11(21-5)18-4-15-6-9(18)16-12(14)17-10(6)23/h4-5,7-8,11H,3H2,1-2H3,(H3,14,16,17,23)/q-1/t5-,7+,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.1277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.368 g/mol | logS: -3.54004 | SlogP: 0.0515 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594965 | Sterimol/B1: 3.2522 | Sterimol/B2: 4.05962 | Sterimol/B3: 4.7119 | |||
| Sterimol/B4: 6.30872 | Sterimol/L: 15.6872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.124 | Positive charged surface: 332.618 | Negative charged surface: 209.506 | Volume: 283.875 | |||
| Hydrophobic surface: 245.417 | Hydrophilic surface: 296.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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