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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(SCCC[NH3+])C(O)C1O |
| InChI: | InChI=1/C12H17ClN6O3S/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/h4,6-7,10-11,20-21H,1-3,14H2,(H2,15,17,18)/p+1/t6-,7+,10+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.6308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.834 g/mol | logS: -3.2426 | SlogP: -0.9007 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0918796 | Sterimol/B1: 2.41752 | Sterimol/B2: 4.2323 | Sterimol/B3: 5.72164 | |||
| Sterimol/B4: 6.52085 | Sterimol/L: 16.2802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.491 | Positive charged surface: 396.714 | Negative charged surface: 183.777 | Volume: 298.75 | |||
| Hydrophobic surface: 272.361 | Hydrophilic surface: 308.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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