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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC3N(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)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.184 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.546 g/mol | logS: -4.54133 | SlogP: 1.7542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648899 | Sterimol/B1: 2.5544 | Sterimol/B2: 3.53812 | Sterimol/B3: 4.97449 | |||
| Sterimol/B4: 8.02572 | Sterimol/L: 18.2532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.807 | Positive charged surface: 444.933 | Negative charged surface: 204.874 | Volume: 366 | |||
| Hydrophobic surface: 475.267 | Hydrophilic surface: 174.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
