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| SMILES: | S1C2C(N=C1Nc1cc(ccc1)C(=O)NCCN(CC)CC)CS(=O)(=O)C2 |
| InChI: | InChI=1/C18H26N4O3S2/c1-3-22(4-2)9-8-19-17(23)13-6-5-7-14(10-13)20-18-21-15-11-27(24,25)12-16(15)26-18/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,19,23)(H,20,21)/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.563 g/mol | logS: -3.83687 | SlogP: 1.4385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0511349 | Sterimol/B1: 2.54523 | Sterimol/B2: 3.29326 | Sterimol/B3: 5.69156 | |||
| Sterimol/B4: 8.75581 | Sterimol/L: 18.7852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.522 | Positive charged surface: 432.094 | Negative charged surface: 253.429 | Volume: 373.5 | |||
| Hydrophobic surface: 456.919 | Hydrophilic surface: 228.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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