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| SMILES: | Ic1cc(ccc1O)CCC(=O)NCCSc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C21H24IN6O6S/c22-11-7-10(1-3-12(11)30)2-4-14(31)24-5-6-35-21-26-18(23)15-19(27-21)28(9-25-15)20-17(33)16(32)13(8-29)34-20/h1,3,7,9,13,16-17,20,29-30,32H,2,4-6,8H2,(H,24,31)(H2,23,26,27)/q-1/t13-,16+,17+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 615.429 g/mol | logS: -5.17077 | SlogP: 0.70497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0267881 | Sterimol/B1: 2.86469 | Sterimol/B2: 3.69367 | Sterimol/B3: 5.90466 | |||
| Sterimol/B4: 6.66853 | Sterimol/L: 25.2419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.227 | Positive charged surface: 492.295 | Negative charged surface: 346.933 | Volume: 460.5 | |||
| Hydrophobic surface: 478.194 | Hydrophilic surface: 361.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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