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| SMILES: | s1cccc1-c1nn(cc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCCn1ccnc1)-c 1ccccc1 |
| InChI: | InChI=1/C30H28N6O2S/c1-22-10-12-23(13-11-22)29(37)33-26(30(38)32-14-6-16-35-17-15-31-21-35)19-24-20-36(25-7-3-2-4-8-25)34-28(24)27-9-5-18-39-27/h2-5,7-13,15,17-21H,6,14,16H2,1H3,(H,32,38)(H,33,37)/b26-19+ |
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Potential Energy Epot(MMFF94)=152.63 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.66 g/mol | logS: -7.18275 | SlogP: 5.34952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547227 | Sterimol/B1: 3.7355 | Sterimol/B2: 4.4131 | Sterimol/B3: 7.05564 | |||
| Sterimol/B4: 11.1781 | Sterimol/L: 19.7668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.95 | Positive charged surface: 480.206 | Negative charged surface: 379.744 | Volume: 513 | |||
| Hydrophobic surface: 740.163 | Hydrophilic surface: 119.787 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.