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| SMILES: | S(CCCC)c1nc(N)c2ncn(c2n1)C1OC(CSCCCC)C(O)C1[O-] |
| InChI: | InChI=1/C18H28N5O3S2/c1-3-5-7-27-9-11-13(24)14(25)17(26-11)23-10-20-12-15(19)21-18(22-16(12)23)28-8-6-4-2/h10-11,13-14,17,24H,3-9H2,1-2H3,(H2,19,21,22)/q-1/t11-,13+,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.5257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.586 g/mol | logS: -5.94016 | SlogP: 2.9869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0791211 | Sterimol/B1: 2.78621 | Sterimol/B2: 3.23308 | Sterimol/B3: 7.01116 | |||
| Sterimol/B4: 7.29997 | Sterimol/L: 23.5639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.063 | Positive charged surface: 539.696 | Negative charged surface: 216.367 | Volume: 396.5 | |||
| Hydrophobic surface: 450.094 | Hydrophilic surface: 305.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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