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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC3[NH+](CCC3)CC2)cc1 |
| InChI: | InChI=1/C18H22N6O2S2/c25-28(26,22-17-19-8-2-9-20-17)16-6-4-14(5-7-16)21-18(27)24-12-11-23-10-1-3-15(23)13-24/h2,4-9,15H,1,3,10-13H2,(H,21,27)(H,19,20,22)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.554 g/mol | logS: -4.51694 | SlogP: 0.3371 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0604909 | Sterimol/B1: 2.53915 | Sterimol/B2: 4.0018 | Sterimol/B3: 4.08276 | |||
| Sterimol/B4: 8.22725 | Sterimol/L: 18.0053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.829 | Positive charged surface: 455.133 | Negative charged surface: 214.696 | Volume: 376.25 | |||
| Hydrophobic surface: 469.404 | Hydrophilic surface: 200.425 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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