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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CSC)C(O)C1[O-] |
| InChI: | InChI=1/C11H13ClN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18H,2H2,1H3,(H2,13,15,16)/q-1/t4-,6+,7+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.776 g/mol | logS: -3.56465 | SlogP: 0.5778 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0603654 | Sterimol/B1: 2.26627 | Sterimol/B2: 3.24839 | Sterimol/B3: 4.4028 | |||
| Sterimol/B4: 6.93753 | Sterimol/L: 14.5099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.289 | Positive charged surface: 289.12 | Negative charged surface: 236.169 | Volume: 265.875 | |||
| Hydrophobic surface: 283.03 | Hydrophilic surface: 242.259 | |||||
| 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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