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| SMILES: | S=C(Nc1n(cnc1C(=O)N)C1OC(CO)C(O)C1[O-])NC(=O)c1ccccc1 |
| InChI: | InChI=1/C17H18N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-24H,6H2,(H2,18,26)(H2,20,21,27,29)/q-1/t9-,11+,12+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.426 g/mol | logS: -3.669 | SlogP: -0.746 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104973 | Sterimol/B1: 2.87316 | Sterimol/B2: 6.07632 | Sterimol/B3: 6.40108 | |||
| Sterimol/B4: 6.90838 | Sterimol/L: 15.2616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.939 | Positive charged surface: 350.911 | Negative charged surface: 265.028 | Volume: 354.125 | |||
| Hydrophobic surface: 332.317 | Hydrophilic surface: 283.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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