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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C13H17N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,1-2,14H2,(H,22,23)(H2,15,16,17)/q-1/t5-,6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.0445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.382 g/mol | logS: -2.15188 | SlogP: -3.345 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0766943 | Sterimol/B1: 2.15797 | Sterimol/B2: 4.94423 | Sterimol/B3: 5.13214 | |||
| Sterimol/B4: 5.8125 | Sterimol/L: 16.4575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.049 | Positive charged surface: 381.95 | Negative charged surface: 200.1 | Volume: 305.375 | |||
| Hydrophobic surface: 177.621 | Hydrophilic surface: 404.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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