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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CSCC)C(O)C1[O-] |
| InChI: | InChI=1/C12H15ClN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19H,2-3H2,1H3,(H2,14,16,17)/q-1/t5-,7-,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.5598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.803 g/mol | logS: -3.89186 | SlogP: 0.9679 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0976043 | Sterimol/B1: 2.23678 | Sterimol/B2: 4.00628 | Sterimol/B3: 4.42657 | |||
| Sterimol/B4: 7.50716 | Sterimol/L: 15.5966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.135 | Positive charged surface: 320.325 | Negative charged surface: 238.81 | Volume: 284.875 | |||
| Hydrophobic surface: 291.137 | Hydrophilic surface: 267.998 | |||||
| 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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