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| SMILES: | S1CN(CN(C(C)C)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(=O)[O-])c1c cccc1 |
| InChI: | InChI=1/C22H26N4O4S3/c1-12(2)25-10-24(11-33-22(25)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(3)9-32-20(15)26/h4-8,12,15,17,20H,9-11H2,1-3H3,(H,23,27)(H,29,30)/p-1/t15-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.4535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.664 g/mol | logS: -6.31096 | SlogP: 1.2061 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0746757 | Sterimol/B1: 2.88774 | Sterimol/B2: 5.24272 | Sterimol/B3: 6.12958 | |||
| Sterimol/B4: 6.41185 | Sterimol/L: 18.0237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.49 | Positive charged surface: 344.136 | Negative charged surface: 360.766 | Volume: 450.875 | |||
| Hydrophobic surface: 409.726 | Hydrophilic surface: 326.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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