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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(CCC([NH3+])C(=O)[O-])=[ CH2] |
| InChI: | InChI=1/C15H21N6O5S/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/h5-8,10-11,14,22H,1-4,16H2,(H,24,25)(H2,17,18,19)/q-1/t7-,8+,10-,11-,14+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.4724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.436 g/mol | logS: -2.20481 | SlogP: -3.27821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176502 | Sterimol/B1: 2.32293 | Sterimol/B2: 3.36007 | Sterimol/B3: 7.29894 | |||
| Sterimol/B4: 7.57978 | Sterimol/L: 15.8191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.175 | Positive charged surface: 402.364 | Negative charged surface: 216.811 | Volume: 341.625 | |||
| Hydrophobic surface: 257.93 | Hydrophilic surface: 361.245 | |||||
| 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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