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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1)CCSC |
| InChI: | InChI=1/C19H23N3O4S2/c1-27-12-11-17(22-18(23)15-5-3-2-4-6-15)19(24)21-13-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.2633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.542 g/mol | logS: -4.89174 | SlogP: 1.7683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0425395 | Sterimol/B1: 2.45038 | Sterimol/B2: 3.33447 | Sterimol/B3: 4.07229 | |||
| Sterimol/B4: 9.50536 | Sterimol/L: 20.8048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.59 | Positive charged surface: 388.101 | Negative charged surface: 328.489 | Volume: 379.5 | |||
| Hydrophobic surface: 475.796 | Hydrophilic surface: 240.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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
