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| SMILES: | S(CC(=O)Nc1[nH]nc(c1)C)C1=Nc2c(cccc2)C(=O)N1CCCC(=O)NCc1cccc c1 |
| InChI: | InChI=1/C25H26N6O3S/c1-17-14-21(30-29-17)28-23(33)16-35-25-27-20-11-6-5-10-19(20)24(34)31(25)13-7-12-22(32)26-15-18-8-3-2-4-9-18/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,26,32)(H2,28,29,30,33) |
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Potential Energy Epot(MMFF94)=75.7832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.588 g/mol | logS: -6.21458 | SlogP: 3.89632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0292817 | Sterimol/B1: 2.29981 | Sterimol/B2: 3.18398 | Sterimol/B3: 3.82472 | |||
| Sterimol/B4: 16.2977 | Sterimol/L: 19.5017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.929 | Positive charged surface: 511.516 | Negative charged surface: 323.413 | Volume: 455.75 | |||
| Hydrophobic surface: 621.599 | Hydrophilic surface: 213.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.