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| SMILES: | s1c2CCCCc2c2c1N=C(NC2=O)c1ccc(OCC(=O)Nc2ccccc2C)cc1 |
| InChI: | InChI=1/C25H23N3O3S/c1-15-6-2-4-8-19(15)26-21(29)14-31-17-12-10-16(11-13-17)23-27-24(30)22-18-7-3-5-9-20(18)32-25(22)28-23/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3,(H,26,29)(H,27,28,30) |
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Potential Energy Epot(MMFF94)=104.844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.543 g/mol | logS: -7.22045 | SlogP: 4.77446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00710462 | Sterimol/B1: 2.13478 | Sterimol/B2: 2.31645 | Sterimol/B3: 3.68052 | |||
| Sterimol/B4: 6.79614 | Sterimol/L: 24.765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.148 | Positive charged surface: 447.648 | Negative charged surface: 285.501 | Volume: 414.625 | |||
| Hydrophobic surface: 621.533 | Hydrophilic surface: 111.615 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.