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| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)NCCSSCCC(=O)[O-] |
| InChI: | InChI=1/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/p-1/t10-,11+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=14.5067 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.572 g/mol | logS: -3.78758 | SlogP: 0.3498 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0345254 | Sterimol/B1: 2.47357 | Sterimol/B2: 3.22578 | Sterimol/B3: 4.83274 | |||
| Sterimol/B4: 6.39575 | Sterimol/L: 22.1948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.308 | Positive charged surface: 434.492 | Negative charged surface: 258.816 | Volume: 358.25 | |||
| Hydrophobic surface: 320.521 | Hydrophilic surface: 372.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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