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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C14H19N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21H,1-3,15H2,(H,23,24)(H2,16,17,18)/q-1/t6-,7-,9+,10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.2466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.409 g/mol | logS: -2.35365 | SlogP: -2.9549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518759 | Sterimol/B1: 2.77785 | Sterimol/B2: 4.58234 | Sterimol/B3: 5.15158 | |||
| Sterimol/B4: 5.61154 | Sterimol/L: 17.818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.129 | Positive charged surface: 408.21 | Negative charged surface: 207.92 | Volume: 323.125 | |||
| Hydrophobic surface: 203.909 | Hydrophilic surface: 412.22 | |||||
| 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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