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| SMILES: | S(Cc1ccccc1)CC(NC(=O)CCNC(=O)c1ccccc1)C(=O)NC(C(OC)=O)CSCc1c cccc1 |
| InChI: | InChI=1/C31H35N3O5S2/c1-39-31(38)27(22-41-20-24-13-7-3-8-14-24)34-30(37)26(21-40-19-23-11-5-2-6-12-23)33-28(35)17-18-32-29(36)25-15-9-4-10-16-25/h2-16,26-27H,17-22H2,1H3,(H,32,36)(H,33,35)(H,34,37)/t26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=137.23 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 593.769 g/mol | logS: -7.6858 | SlogP: 4.3487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0709934 | Sterimol/B1: 2.25001 | Sterimol/B2: 3.2343 | Sterimol/B3: 7.12743 | |||
| Sterimol/B4: 15.1173 | Sterimol/L: 23.1756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1009.99 | Positive charged surface: 641.749 | Negative charged surface: 368.24 | Volume: 566.75 | |||
| Hydrophobic surface: 833.726 | Hydrophilic surface: 176.264 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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: no related molecules available.