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| SMILES: | s1cccc1C(=O)Nc1cc(OCC)c(NC(=O)CCC(=O)NCc2cccnc2)cc1OCC |
| InChI: | InChI=1/C25H28N4O5S/c1-3-33-20-14-19(29-25(32)22-8-6-12-35-22)21(34-4-2)13-18(20)28-24(31)10-9-23(30)27-16-17-7-5-11-26-15-17/h5-8,11-15H,3-4,9-10,16H2,1-2H3,(H,27,30)(H,28,31)(H,29,32) |
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Potential Energy Epot(MMFF94)=101.393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.588 g/mol | logS: -4.56498 | SlogP: 4.4943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0338615 | Sterimol/B1: 2.07612 | Sterimol/B2: 3.24046 | Sterimol/B3: 4.65879 | |||
| Sterimol/B4: 12.0541 | Sterimol/L: 24.2913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.564 | Positive charged surface: 582.965 | Negative charged surface: 281.599 | Volume: 463.375 | |||
| Hydrophobic surface: 676.923 | Hydrophilic surface: 187.641 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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.