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| SMILES: | S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=CNC2=O |
| InChI: | InChI=1/C17H17N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,25)/q-1/t10-,12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.0837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.412 g/mol | logS: -4.07729 | SlogP: 0.9902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127743 | Sterimol/B1: 3.7477 | Sterimol/B2: 4.41372 | Sterimol/B3: 5.8006 | |||
| Sterimol/B4: 6.74804 | Sterimol/L: 16.1702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.817 | Positive charged surface: 369.947 | Negative charged surface: 241.87 | Volume: 333.25 | |||
| Hydrophobic surface: 345.996 | Hydrophilic surface: 265.821 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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