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| SMILES: | S(C)c1nc(SC)nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C15H17N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-23H,3H2,1-2H3,(H2,16,17,18)/q-1/t5-,8+,9-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.471 g/mol | logS: -5.8468 | SlogP: 0.5457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0578958 | Sterimol/B1: 3.73014 | Sterimol/B2: 3.96009 | Sterimol/B3: 5.27346 | |||
| Sterimol/B4: 6.56231 | Sterimol/L: 15.1485 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.622 | Positive charged surface: 343.998 | Negative charged surface: 226.406 | Volume: 338.5 | |||
| Hydrophobic surface: 270.024 | Hydrophilic surface: 311.598 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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