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| SMILES: | s1nc2c(n1)cccc2S(=O)(=O)N1CC(CCC1)C(=O)NCCc1cc(ccc1)C |
| InChI: | InChI=1/C21H24N4O3S2/c1-15-5-2-6-16(13-15)10-11-22-21(26)17-7-4-12-25(14-17)30(27,28)19-9-3-8-18-20(19)24-29-23-18/h2-3,5-6,8-9,13,17H,4,7,10-12,14H2,1H3,(H,22,26)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.5502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.58 g/mol | logS: -4.59291 | SlogP: 2.75929 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672182 | Sterimol/B1: 3.75435 | Sterimol/B2: 4.82176 | Sterimol/B3: 4.97221 | |||
| Sterimol/B4: 6.72097 | Sterimol/L: 18.4779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.679 | Positive charged surface: 435.367 | Negative charged surface: 255.311 | Volume: 397.75 | |||
| Hydrophobic surface: 506.022 | Hydrophilic surface: 184.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.