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| SMILES: | S(=O)(=O)([O-])CCNC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C17H20N8O4S/c1-25(9-11-8-21-15-13(22-11)14(18)23-17(19)24-15)12-4-2-10(3-5-12)16(26)20-6-7-30(27,28)29/h2-5,8H,6-7,9H2,1H3,(H,20,26)(H,27,28,29)(H4,18,19,21,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=57.9784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.457 g/mol | logS: -3.26519 | SlogP: -0.238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382861 | Sterimol/B1: 2.47054 | Sterimol/B2: 2.55363 | Sterimol/B3: 4.53082 | |||
| Sterimol/B4: 7.47125 | Sterimol/L: 21.6891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.138 | Positive charged surface: 426.629 | Negative charged surface: 256.509 | Volume: 365.5 | |||
| Hydrophobic surface: 290.251 | Hydrophilic surface: 392.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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