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| SMILES: | S(Cc1nc(nc(n1)N)Nc1ccccc1C)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC CC |
| InChI: | InChI=1/C22H25N8O2S2/c1-3-4-11-30-18-10-9-15(34(24,31)32)12-17(18)26-22(30)33-13-19-27-20(23)29-21(28-19)25-16-8-6-5-7-14(16)2/h5-10,12H,3-4,11,13H2,1-2H3,(H4-,23,24,25,27,28,29,31,32)/q-1 |
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Potential Energy Epot(MMFF94)=-15.6477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.628 g/mol | logS: -7.98712 | SlogP: 4.45232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0906804 | Sterimol/B1: 2.38619 | Sterimol/B2: 4.08276 | Sterimol/B3: 6.10812 | |||
| Sterimol/B4: 12.3787 | Sterimol/L: 21.559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.321 | Positive charged surface: 479.871 | Negative charged surface: 335.451 | Volume: 445.625 | |||
| Hydrophobic surface: 506.835 | Hydrophilic surface: 308.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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