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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)c c1 |
| InChI: | InChI=1/C24H23N5O5S/c30-21(9-2-1-5-16-29-22(31)19-7-3-4-8-20(19)23(29)32)27-17-10-12-18(13-11-17)35(33,34)28-24-25-14-6-15-26-24/h3-4,6-8,10-15H,1-2,5,9,16H2,(H,27,30)(H,25,26,28) |
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Potential Energy Epot(MMFF94)=29.0371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.544 g/mol | logS: -5.58483 | SlogP: 3.0725 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0263971 | Sterimol/B1: 3.34737 | Sterimol/B2: 3.94671 | Sterimol/B3: 4.67843 | |||
| Sterimol/B4: 5.53361 | Sterimol/L: 25.0781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.507 | Positive charged surface: 482.377 | Negative charged surface: 309.129 | Volume: 434.375 | |||
| Hydrophobic surface: 559.489 | Hydrophilic surface: 232.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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.