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| SMILES: | [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCC(N)C(O)=O)C |
| InChI: | InChI=1/C15H24N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23,27H,2-4,16H2,1H3,(H,24,25)(H2,17,18,19)/p+1/t7-,8+,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=193.123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.452 g/mol | logS: -1.91569 | SlogP: -1.8267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102427 | Sterimol/B1: 2.51913 | Sterimol/B2: 3.38609 | Sterimol/B3: 5.57402 | |||
| Sterimol/B4: 8.95404 | Sterimol/L: 16.3992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.042 | Positive charged surface: 492.976 | Negative charged surface: 164.066 | Volume: 348.625 | |||
| Hydrophobic surface: 263.927 | Hydrophilic surface: 393.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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