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| SMILES: | s1c2c(N=C(SCc3cc(ccc3C)C)N(CCCC(=O)NCCc3ccc(S(=O)(=O)N)cc3)C 2=O)cc1 |
| InChI: | InChI=1/C27H30N4O4S3/c1-18-5-6-19(2)21(16-18)17-37-27-30-23-12-15-36-25(23)26(33)31(27)14-3-4-24(32)29-13-11-20-7-9-22(10-8-20)38(28,34)35/h5-10,12,15-16H,3-4,11,13-14,17H2,1-2H3,(H,29,32)(H2,28,34,35) |
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Potential Energy Epot(MMFF94)=45.7744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.759 g/mol | logS: -7.96795 | SlogP: 4.79451 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586234 | Sterimol/B1: 2.33877 | Sterimol/B2: 2.80132 | Sterimol/B3: 5.72154 | |||
| Sterimol/B4: 13.3566 | Sterimol/L: 22.1164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 913.844 | Positive charged surface: 513.144 | Negative charged surface: 400.701 | Volume: 511.75 | |||
| Hydrophobic surface: 674.188 | Hydrophilic surface: 239.656 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
