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| SMILES: | S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCCn1ccnc1 |
| InChI: | InChI=1/C20H22N4O3S/c25-20(22-10-5-12-24-13-11-21-16-24)18-8-4-9-19(14-18)28(26,27)23-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,23H,5,10,12,15H2,(H,22,25) |
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Potential Energy Epot(MMFF94)=28.5664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.487 g/mol | logS: -3.63123 | SlogP: 2.7145 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510996 | Sterimol/B1: 2.09888 | Sterimol/B2: 3.41487 | Sterimol/B3: 4.68662 | |||
| Sterimol/B4: 8.08827 | Sterimol/L: 21.3502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.524 | Positive charged surface: 428.323 | Negative charged surface: 278.201 | Volume: 373.75 | |||
| Hydrophobic surface: 540.779 | Hydrophilic surface: 165.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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