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| SMILES: | S(=O)(=O)(\N=C/1\NCCCCC\1)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc 1 |
| InChI: | InChI=1/C23H24N4O4S/c1-16-21(22(26-31-16)17-8-4-2-5-9-17)23(28)25-18-11-13-19(14-12-18)32(29,30)27-20-10-6-3-7-15-24-20/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,24,27)(H,25,28) |
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Potential Energy Epot(MMFF94)=121.118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.535 g/mol | logS: -5.86581 | SlogP: 4.15312 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.029477 | Sterimol/B1: 2.34129 | Sterimol/B2: 3.39953 | Sterimol/B3: 3.66703 | |||
| Sterimol/B4: 9.98079 | Sterimol/L: 20.5272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.966 | Positive charged surface: 406.048 | Negative charged surface: 317.919 | Volume: 409.375 | |||
| Hydrophobic surface: 565.992 | Hydrophilic surface: 157.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.