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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(SCCC[NH3+])C(O)C1[O-] |
| InChI: | InChI=1/C12H16ClN6O3S/c13-12-17-8(15)5-9(18-12)19(4-16-5)10-6(20)7(21)11(22-10)23-3-1-2-14/h4,6-7,10-11,21H,1-3,14H2,(H2,15,17,18)/q-1/p+1/t6-,7+,10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.6213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.826 g/mol | logS: -3.31412 | SlogP: -0.4625 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0969394 | Sterimol/B1: 2.25068 | Sterimol/B2: 4.47402 | Sterimol/B3: 5.6153 | |||
| Sterimol/B4: 7.3195 | Sterimol/L: 15.9167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.855 | Positive charged surface: 379.001 | Negative charged surface: 209.854 | Volume: 296.375 | |||
| Hydrophobic surface: 274.892 | Hydrophilic surface: 313.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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