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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCC(C)C1C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C20H27N3O3S2/c1-12-4-3-5-16(13(12)2)22-19(24)14-6-8-15(9-7-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h6-9,12-13,16-18H,3-5,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13-,16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.7984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.586 g/mol | logS: -5.47269 | SlogP: 2.9214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0384725 | Sterimol/B1: 2.59561 | Sterimol/B2: 4.17915 | Sterimol/B3: 4.71495 | |||
| Sterimol/B4: 5.00488 | Sterimol/L: 20.4606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.035 | Positive charged surface: 410.654 | Negative charged surface: 260.381 | Volume: 382.625 | |||
| Hydrophobic surface: 460.796 | Hydrophilic surface: 210.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.